21200592 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 17 17 8 8 8 7 7 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 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 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 19 19 19 20 20 20 21 21 22 22 22 23 23 23 24 24 25 25 26 26 27 27 27 28 28 29 29 30 30 31 32 33 33 34 34 36 36 37 37 38 38 39 39 40 32 35 23 28 18 31 10 15 16 13 14 17 18 67 68 25 27 31 11 12 18 13 41 42 14 43 44 45 46 47 48 19 49 50 20 51 52 22 53 54 21 55 56 21 57 58 59 60 24 61 62 24 25 26 63 64 65 66 29 30 28 69 70 71 72 32 73 33 74 34 35 35 75 36 37 38 76 39 77 40 78 40 79 80 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 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 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 23 3 24 25 26 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 12.2704 11.2704 10.1364 2.4196 6.6723 3.6276 6.2704 3.4044 8.4044 4.2704 4.7704 4.7704 5.7704 5.7704 3.9696 2.6428 7.2704 3.4044 3.3268 2 2.342 7.7704 9.2704 8.7704 8.4044 9.7704 9.2704 10.1364 10.7704 9.2704 7.5383 11.2704 9.7704 7.5383 10.7704 8.4044 6.6723 8.4044 6.6723 7.5383 4.878 4.1878 4.1878 4.878 6.353 5.6627 5.6627 6.353 4.5066 4.3681 2.1059 2.8549 7.853 7.1627 3.8638 3.1148 1.4631 1.6015 2.342 1.7314 7.1878 7.878 9.353 8.6627 8.1923 7.7938 2.8674 3.9413 8.8718 9.6689 10.3485 10.747 11.0804 8.6504 9.4604 8.9413 6.1354 8.9413 6.1354 7.5383 2.1301 3.8622 -0.1019 1.8038 -1.1019 2.8962 2.1301 0.6301 -1.1019 2.1301 2.9962 1.2641 2.9962 1.2641 3.8359 2.7226 2.1301 1.6301 4.6019 3.4886 4.4283 1.2641 0.3981 1.2641 -0.1019 1.2641 -1.6019 -1.1019 1.2641 2.1301 -1.6019 2.1301 2.9962 -2.6019 2.9962 -3.1019 -3.1019 -4.1019 -4.1019 -4.6019 3.6067 3.2082 1.0521 0.6535 3.2082 3.6067 0.6535 1.0521 3.5259 4.3108 2.4126 2.14 2.3422 2.7407 4.9119 5.1845 3.7986 3.0136 5.0483 4.5359 1.0521 0.6535 1.4762 1.8747 0.4807 -0.2096 0.3201 0.3201 -2.0769 -2.0769 -1.6845 -0.9943 0.7272 2.1301 3.5331 -2.7919 -2.7919 -4.4119 -4.4119 -5.2219 3 8 8 8 8 8 8 8 8 8 8 8 8 23 26 26 29 30 32 33 34 34 36 37 38 39 24 29 30 32 33 35 35 36 37 38 39 40 40 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 858 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB0000600000000000000000000000000000000003C78B1020000000000014000001E02100000000CCEE19826300083400400880221521000820000240500088A41880EC80A663281F73997310864C60198A987BCC8E08E84000020000000040800004000000008000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[3-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]propyl]-4-(1-piperidyl)piperidine-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[3-[4-benzoyl-2-(3,4-dichlorophenyl)-2-morpholinyl]propyl]-4-(1-piperidinyl)-4-piperidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[3-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]propyl]-4-piperidin-1-ylpiperidine-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[3-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]propyl]-4-piperidin-1-ylpiperidine-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[3-[2-(3,4-dichlorophenyl)-4-(phenylcarbonyl)morpholin-2-yl]propyl]-4-piperidin-1-yl-piperidine-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[3-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]propyl]-4-piperidino-isonipecotamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C31H40Cl2N4O3/c32-26-11-10-25(22-27(26)33)31(23-36(20-21-40-31)28(38)24-8-3-1-4-9-24)12-7-15-35-18-13-30(14-19-35,29(34)39)37-16-5-2-6-17-37/h1,3-4,8-11,22H,2,5-7,12-21,23H2,(H2,34,39) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WISIJDDQUSVCFO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 586.2477465 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C31H40Cl2N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 587.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN(CC1)C2(CCN(CC2)CCCC3(CN(CCO3)C(=O)C4=CC=CC=C4)C5=CC(=C(C=C5)Cl)Cl)C(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN(CC1)C2(CCN(CC2)CCCC3(CN(CCO3)C(=O)C4=CC=CC=C4)C5=CC(=C(C=C5)Cl)Cl)C(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 79.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 586.2477465 40 1 0 1 0 0 0 0 1 -1