46882969 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 17 8 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 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 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 17 17 18 18 19 19 19 20 20 20 21 22 22 23 23 24 24 25 25 26 26 27 16 8 11 16 13 19 20 16 22 44 7 8 9 12 10 28 29 30 31 13 32 33 11 34 35 36 37 14 15 38 39 17 40 18 41 21 42 21 43 45 46 47 48 49 50 51 23 24 25 52 26 53 27 54 27 55 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 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 6 7 8 9 12 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 10.1962 7.5981 5.866 3 6.732 5 4.134 5.866 4.5 4.134 5 5.5 3.5 5 6.5 6.732 5.5 7 2 3.5 6.5 7.5981 8.4641 7.5981 9.3301 8.4641 9.3301 3.9219 3.5234 6.4766 6.0781 5.0826 4.3923 3.5234 3.9219 4.6015 5.3985 2.9174 3.6077 4.38 6.81 5.19 7.62 6.1951 2 1.38 2 4.0369 3.81 2.9631 6.81 8.4641 7.0611 9.8671 8.4641 -3.799 -0.299 -0.299 2.933 -1.799 1.201 0.701 0.701 2.067 -0.299 -0.799 2.067 2.067 2.933 2.067 -0.799 3.799 2.933 2.933 3.799 3.799 -2.299 -1.799 -3.299 -2.299 -3.799 -3.299 1.2836 0.5933 0.5933 1.2836 2.279 2.6776 -0.1914 -0.8816 -1.274 -1.274 1.8549 1.4564 2.933 1.53 4.336 2.933 -2.109 3.553 2.933 2.313 3.489 4.336 4.109 4.336 -1.179 -3.609 -1.989 -4.419 3 8 8 8 8 8 8 8 8 8 8 8 8 6 12 12 14 15 17 18 22 22 23 24 25 26 9 14 15 17 18 21 21 23 24 25 26 27 27 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 472 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B20000400000000000000000000000000000000003C6080000000000000014000001E02100000000E0AC1182433C083C00000880224425000820000210700088800086688882022C19391842008689602C8C8271080C00F80004000000000000000800000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]-3-phenyl-piperidine-1-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]-3-phenyl-1-piperidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]-3-phenylpiperidine-1-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]-3-phenylpiperidine-1-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]-3-phenyl-piperidine-1-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]-3-phenyl-piperidine-1-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H28ClN3O/c1-25(2)16-14-22(18-7-4-3-5-8-18)13-6-15-26(17-22)21(27)24-20-11-9-19(23)10-12-20/h3-5,7-12H,6,13-17H2,1-2H3,(H,24,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SQMRZYILEJFWLA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 385.1920902 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H28ClN3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 385.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)CCC1(CCCN(C1)C(=O)NC2=CC=C(C=C2)Cl)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)CCC1(CCCN(C1)C(=O)NC2=CC=C(C=C2)Cl)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 35.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 385.1920902 27 1 0 1 0 0 0 0 1 -1