67565049 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 17 17 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 1 1 2 3 4 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 20 20 20 21 21 21 22 22 22 23 23 25 25 25 26 26 27 27 28 28 29 29 30 30 30 31 31 31 32 32 33 33 34 34 35 35 36 37 37 38 38 39 39 40 41 41 40 42 83 84 19 24 32 33 12 17 18 15 16 22 27 30 31 24 66 67 13 14 19 15 43 44 16 45 46 24 47 48 49 20 50 51 21 52 53 26 23 54 55 23 56 57 25 58 59 60 61 27 62 63 28 29 64 65 34 68 35 69 32 70 71 33 72 73 37 74 75 76 36 77 36 78 79 38 39 40 80 41 81 42 42 82 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 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 12 8 13 14 19 3 1 15 9 13 24 47 3 1 32 7 30 37 74 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 7.986 9.7181 0 13.1947 6.7936 4.5219 10.5841 7.886 7.12 8.852 5.388 7.12 6.254 7.986 6.254 7.986 8.8257 7.7124 6.62 9.5918 8.4784 7.12 9.4181 5.388 7.986 5.62 7.986 5.12 5.12 8.852 9.7181 9.7181 10.5841 4.12 4.12 3.62 9.7181 8.852 10.5841 8.852 10.5841 9.7181 6.0419 5.6434 8.5966 8.1981 6.254 8.1981 8.5966 8.5157 9.3007 7.4024 7.1298 9.9018 10.1744 8.7884 8.0035 6.5094 6.908 10.0381 9.5258 8.5966 8.1981 7.3754 7.774 4.851 5.9249 5.43 5.43 8.2415 8.64 10.1166 9.3196 9.1811 11.1947 10.7962 3.81 3.81 3 8.3151 11.121 11.121 1 14.1947 1 0 6.4037 6.4037 12.3508 9 4.5 11.1428 8.5 5.5 7.5 10.5 10 10 9 9 10.8008 12.1276 11.366 11.4436 12.7704 7.5 12.4284 8.5 7 11.366 6 10.5 12.2321 4.5 6 4 5.5 10.5 12.2321 11.366 3 2.5 2.5 1.5 1.5 1 10.5826 9.8923 9.8923 10.5826 8.38 8.4174 9.1077 10.2638 10.4022 12.6645 11.9155 10.9066 11.6556 13.3073 13.1689 7.6077 6.9174 12.4284 13.0389 6.8923 7.5826 6.1077 5.4174 7.19 7.19 9.9631 12.769 4.6077 3.9174 6.475 6.475 3.69 5.3923 6.0826 9.9631 12.769 11.366 2.81 2.81 1.19 6.4037 6.4037 3 3 8 8 8 8 3 8 8 8 8 8 8 8 8 12 15 26 26 28 29 32 34 35 37 37 38 39 40 41 19 24 28 29 34 35 37 36 36 38 39 40 41 42 42 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 852 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB0000700000000000000000000000000000000003C78B1020000000000014000001E02100000000CBEE198263000834004008802A1521000020000240500088A41880AC80A663281F73997310024D00198A9879CCBE0AE04000020000000040800004000000008000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-benzoyl-1-[3-[2-(3,4-dichlorophenyl)morpholin-4-yl]propyl]-4-(1-piperidyl)piperidine-2-carboxamide;dihydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-benzoyl-1-[3-[2-(3,4-dichlorophenyl)-4-morpholinyl]propyl]-4-(1-piperidinyl)-2-piperidinecarboxamide;dihydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-benzoyl-1-[3-[2-(3,4-dichlorophenyl)morpholin-4-yl]propyl]-4-piperidin-1-ylpiperidine-2-carboxamide;dihydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-benzoyl-1-[3-[2-(3,4-dichlorophenyl)morpholin-4-yl]propyl]-4-piperidin-1-ylpiperidine-2-carboxamide;dihydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[3-[2-(3,4-dichlorophenyl)morpholin-4-yl]propyl]-4-(phenylcarbonyl)-4-piperidin-1-yl-piperidine-2-carboxamide;dihydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-benzoyl-1-[3-[2-(3,4-dichlorophenyl)morpholino]propyl]-4-piperidino-pipecolinamide;dihydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C31H40Cl2N4O3.2ClH/c32-25-11-10-24(20-26(25)33)28-22-35(18-19-40-28)13-7-14-36-17-12-31(21-27(36)30(34)39,37-15-5-2-6-16-37)29(38)23-8-3-1-4-9-23;;/h1,3-4,8-11,20,27-28H,2,5-7,12-19,21-22H2,(H2,34,39);2*1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HNGLWCGTPNVQFM-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 660.198152 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C31H42Cl4N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 660.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN(CC1)C2(CCN(C(C2)C(=O)N)CCCN3CCOC(C3)C4=CC(=C(C=C4)Cl)Cl)C(=O)C5=CC=CC=C5.Cl.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN(CC1)C2(CCN(C(C2)C(=O)N)CCCN3CCOC(C3)C4=CC(=C(C=C4)Cl)Cl)C(=O)C5=CC=CC=C5.Cl.Cl 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 2021.05.07 658.201102 42 3 0 3 0 0 0 0 3 -1