9808828 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 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 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 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 24 24 25 25 26 26 26 27 27 28 28 28 29 29 29 30 30 31 31 32 33 34 34 35 35 37 37 38 38 39 39 40 40 41 33 36 23 26 17 32 10 15 16 13 14 18 17 28 29 24 27 32 11 12 17 14 42 43 13 44 45 48 49 46 47 20 50 51 19 52 53 21 54 55 22 58 59 22 56 57 23 60 61 62 63 24 25 64 65 30 31 27 66 67 68 69 73 74 75 70 71 72 33 76 34 77 35 36 36 78 37 38 39 79 40 80 41 81 41 82 83 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 2 1 1 1 1 1 1 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 21 24 25 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 10.9544 9.9544 8.8204 4.3116 5.3564 3.9696 5.9544 5.8204 7.0884 4.9544 5.9544 4.4544 4.9544 6.4544 3.6276 3.3268 4.9544 6.4544 2.342 2.6428 7.4544 2 7.9544 7.0884 8.4544 8.8204 7.9544 5.8204 6.6865 9.4544 7.9544 6.2224 9.9544 8.4544 6.2224 9.4544 5.3564 7.0884 5.3564 7.0884 6.2224 6.537 5.8468 3.9795 3.9795 6.9294 6.9294 4.3718 5.0621 4.2382 3.6276 3.1148 3.8637 5.8718 6.5621 2.8548 2.1059 1.7314 2.3421 8.037 7.3468 1.6015 1.4631 6.8764 6.4778 9.0325 9.431 7.5559 8.353 6.3765 7.2234 6.9965 6.4404 5.8204 5.2004 9.7644 7.3344 8.1444 4.8194 7.6253 4.8194 7.6253 6.2224 1.25 2.982 -0.9821 4.7481 -1.982 3.1557 1.25 4.482 -1.982 2.982 2.982 2.116 1.25 2.116 4.0954 2.3898 3.982 0.384 2.5633 4.269 0.384 3.503 -0.4821 -0.9821 0.384 -1.982 -2.482 5.482 3.982 0.384 1.25 -2.482 1.25 2.116 -3.482 2.116 -3.982 -3.982 -4.982 -4.982 -5.482 3.1941 3.5926 2.5146 1.7175 1.7175 2.5146 1.038 0.6394 4.203 4.7154 1.8071 2.0797 0.1719 -0.2266 4.8516 4.579 2.4556 1.9433 0.596 0.9946 3.9779 3.193 -0.3994 -1.0897 -2.5647 -1.8744 -2.957 -2.957 3.4451 3.672 4.519 5.482 6.102 5.482 -0.153 1.25 2.653 -3.672 -3.672 -5.292 -5.292 -6.102 3 8 8 8 8 8 8 8 8 8 8 8 8 23 25 25 30 31 33 34 35 35 37 38 39 40 21 30 31 33 34 36 36 37 38 39 40 41 41 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 886 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371F07FB0000600000000000000000000000000000000003C78B1020000000000014000001E02000000000CCEE19826320083000400880221521000820000240500088A41880EC80A663281F73997310866C60198A9879CC8E08E84000020000000040800004000000008000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]-N,N-dimethyl-4-(1-piperidyl)piperidine-4-carboxamide IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)-2-morpholinyl]ethyl]-N,N-dimethyl-4-(1-piperidinyl)-4-piperidinecarboxamide IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 1-[2-[2-(3,4-dichlorophenyl)-4-(phenylcarbonyl)morpholin-2-yl]ethyl]-N,N-dimethyl-4-piperidin-1-yl-piperidine-4-carboxamide IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]-N,N-dimethyl-4-piperidino-isonipecotamide InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C32H42Cl2N4O3/c1-35(2)30(40)31(38-16-7-4-8-17-38)13-18-36(19-14-31)20-15-32(26-11-12-27(33)28(34)23-26)24-37(21-22-41-32)29(39)25-9-5-3-6-10-25/h3,5-6,9-12,23H,4,7-8,13-22,24H2,1-2H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 RVQZVVJLIUXDPN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 4.8 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 600.263397 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C32H42Cl2N4O3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 601.60688 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CN(C)C(=O)C1(CCN(CC1)CCC2(CN(CCO2)C(=O)C3=CC=CC=C3)C4=CC(=C(C=C4)Cl)Cl)N5CCCCC5 SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CN(C)C(=O)C1(CCN(CC1)CCC2(CN(CCO2)C(=O)C3=CC=CC=C3)C4=CC(=C(C=C4)Cl)Cl)N5CCCCC5 Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 56.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 600.263397 41 1 0 1 0 0 0 0 1 1