70281707 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 17 17 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 17 18 18 18 19 19 20 20 20 21 21 22 22 23 23 24 24 24 25 25 25 26 26 27 27 28 29 29 30 30 31 31 32 32 33 34 35 35 36 36 37 37 38 38 39 40 41 41 43 44 44 44 40 42 9 24 31 43 28 43 12 13 15 19 21 28 10 11 14 12 45 46 13 47 48 49 50 51 52 22 23 16 53 54 25 55 56 18 19 26 57 20 58 59 60 61 21 62 63 64 65 29 66 30 67 31 68 69 27 70 71 35 36 33 37 32 34 72 34 73 74 75 33 38 76 77 40 78 41 79 39 80 39 81 82 42 42 83 44 84 85 86 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 17 18 19 26 57 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 3.732 2 10.1603 7.6602 8.9282 7.6602 10.6603 7.1962 10.6603 11.5263 9.7942 11.5263 9.7942 11.1603 10.6603 9.7942 5.4641 5.4641 6.3301 6.3301 7.1962 10.6603 12.1603 9.1602 9.7942 4.5981 8.9282 8.0622 11.1603 12.6603 8.6602 8.0622 8.9282 12.1603 4.5981 3.732 8.0622 7.1962 7.1962 3.732 2.866 2.866 7.1602 6.1602 12.1369 11.7383 9.5822 9.1836 11.7383 12.1369 9.1836 9.5822 10.8723 11.2708 9.5822 9.1836 5.4641 4.8535 5.252 6.7287 5.9316 5.9316 6.7287 7.4082 7.8067 10.0403 12.4703 8.5776 9.2679 10.0063 10.4048 10.8503 13.2803 9.2429 8.5526 9.4651 12.4703 5.135 3.732 8.0622 6.6592 6.6592 2.3291 6.1602 5.5402 6.1602 -1.982 -2.982 3.884 4.75 -4.982 6.482 1.018 -4.982 3.018 2.518 2.518 1.518 1.518 3.884 0.0179 -0.4821 -4.982 -5.982 -4.482 -6.482 -5.982 4.75 3.884 3.884 -1.482 -4.482 -1.982 -4.482 5.616 4.75 4.75 -3.482 -2.982 5.616 -3.482 -4.982 -1.482 -2.982 -1.982 -2.982 -4.482 -3.482 5.616 5.616 2.4103 3.1006 3.1006 2.4103 0.9353 1.6256 1.6256 0.9353 -0.5647 0.1256 0.1006 -0.5897 -4.362 -5.8744 -6.5647 -4.0071 -4.0071 -6.957 -6.957 -6.5647 -5.8744 4.75 3.347 3.6719 3.2734 -2.0647 -1.3744 6.153 4.75 4.962 5.3606 -3.292 6.153 -3.172 -5.602 -0.8621 -3.292 -1.672 -4.792 6.236 5.616 4.996 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 17 22 23 26 26 27 27 29 30 32 32 35 36 37 38 40 41 22 23 26 29 30 35 36 33 37 34 34 33 38 40 41 39 39 42 42 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 907 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F38000600000000000000000000000000000000003C78C1020000000000015000001E02000000000D46E19826320883000400880221D21800820000240500088A41080EC809263281B71986310866C6018AA98798C8E08E84000220000000040800044000000008000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[1-[3-[3-[3-(3,4-dichlorophenyl)piperidine-1-carbonyl]phenyl]propyl]-4-phenyl-4-piperidyl]oxy]ethyl acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid 2-[[1-[3-[3-[[3-(3,4-dichlorophenyl)-1-piperidinyl]-oxomethyl]phenyl]propyl]-4-phenyl-4-piperidinyl]oxy]ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-[3-[3-[3-(3,4-dichlorophenyl)piperidine-1-carbonyl]phenyl]propyl]-4-phenylpiperidin-4-yl]oxyethyl acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-[3-[3-[3-(3,4-dichlorophenyl)piperidine-1-carbonyl]phenyl]propyl]-4-phenylpiperidin-4-yl]oxyethyl acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-[3-[3-[3-(3,4-dichlorophenyl)piperidin-1-yl]carbonylphenyl]propyl]-4-phenyl-piperidin-4-yl]oxyethyl ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid 2-[[1-[3-[3-[3-(3,4-dichlorophenyl)piperidine-1-carbonyl]phenyl]propyl]-4-phenyl-4-piperidyl]oxy]ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C36H42Cl2N2O4/c1-27(41)43-22-23-44-36(32-12-3-2-4-13-32)16-20-39(21-17-36)18-6-9-28-8-5-10-30(24-28)35(42)40-19-7-11-31(26-40)29-14-15-33(37)34(38)25-29/h2-5,8,10,12-15,24-25,31H,6-7,9,11,16-23,26H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HDLJMDVCYKIITM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 7.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 636.2521632 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C36H42Cl2N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 637.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)OCCOC1(CCN(CC1)CCCC2=CC(=CC=C2)C(=O)N3CCCC(C3)C4=CC(=C(C=C4)Cl)Cl)C5=CC=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)OCCOC1(CCN(CC1)CCCC2=CC(=CC=C2)C(=O)N3CCCC(C3)C4=CC(=C(C=C4)Cl)Cl)C5=CC=CC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 59.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 636.2521632 44 1 0 1 0 0 0 0 1 -1