60160281 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 17 8 7 7 7 7 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 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 14 14 15 16 16 17 17 18 18 18 19 20 21 21 22 22 19 13 10 11 13 12 14 32 12 15 13 18 33 8 9 12 23 10 24 25 11 26 27 28 29 30 31 15 16 17 19 34 20 35 21 36 37 20 38 22 39 40 41 1 2 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 2 1 1 2 1 2 1 1 1 1 1 1 2 1 1 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 2 10.6279 9.1279 5.5443 5.5443 10.6279 7.1279 7.6279 7.6279 8.6279 8.6279 6.1279 10.1279 4.5981 4.5981 3.732 3.732 11.6279 2.866 2.866 12.1279 13.1279 6.8179 7.0453 7.7356 7.7356 7.0453 8.5202 9.2105 9.2105 8.5202 5.7369 10.3179 3.732 3.732 12.2105 11.5202 2.3291 11.8179 13.4379 13.4379 1.169 1.035 0.169 0.9737 -0.6357 -0.697 0.169 -0.697 1.035 -0.697 1.035 0.169 0.169 0.669 -0.331 1.169 -0.831 -0.697 0.669 -0.331 -1.563 -1.563 -0.3679 -0.9091 -1.3076 1.6456 1.2471 -1.3076 -0.9091 1.2471 1.6456 1.563 -1.234 1.789 -1.451 -0.485 -0.0864 -0.641 -2.1 -2.1 -1.0261 8 8 8 8 8 8 8 8 8 8 4 4 5 5 14 14 15 16 17 19 12 14 12 15 15 16 17 19 20 20 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 411 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BA0000400000000000000000000000001600000003C400000000000005801F000001E02100000000D0AC1172431D0B7C99000A8012662740082802DA117A00999A03876988868A2C19B91942008689602C8C8271000000A00004000020000200000800004000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-allyl-4-(6-chloro-1H-benzimidazol-2-yl)piperidine-1-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(6-chloro-1H-benzimidazol-2-yl)-N-prop-2-enyl-1-piperidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(6-chloro-1<I>H</I>-benzimidazol-2-yl)-<I>N</I>-prop-2-enylpiperidine-1-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(6-chloro-1H-benzimidazol-2-yl)-N-prop-2-enylpiperidine-1-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(6-chloranyl-1H-benzimidazol-2-yl)-N-prop-2-enyl-piperidine-1-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-allyl-4-(6-chloro-1H-benzimidazol-2-yl)piperidine-1-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H19ClN4O/c1-2-7-18-16(22)21-8-5-11(6-9-21)15-19-13-4-3-12(17)10-14(13)20-15/h2-4,10-11H,1,5-9H2,(H,18,22)(H,19,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VAGGXUCVHQWTTQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 318.1247389 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H19ClN4O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 318.80 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C=CCNC(=O)N1CCC(CC1)C2=NC3=C(N2)C=C(C=C3)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C=CCNC(=O)N1CCC(CC1)C2=NC3=C(N2)C=C(C=C3)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 61 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 318.1247389 22 0 0 0 0 0 0 0 1 -1