31738 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 7 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 6 7 25 3 4 5 14 6 15 16 7 17 18 8 19 20 21 22 23 24 9 10 11 26 12 27 13 28 13 29 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 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 2.866 2.866 2 3.732 2.866 2 3.732 3.732 4.5981 3.732 5.4641 4.5981 5.4641 3.403 1.788 1.3894 4.3426 3.9441 2.654 2.2554 1.3894 1.788 3.9441 4.3426 2.866 4.5981 3.1951 6.001 4.5981 6.001 -2.19 -0.19 -0.69 -0.69 0.81 -1.69 -1.69 1.31 0.81 2.31 1.31 2.81 2.31 0.12 -0.1074 -0.7977 -0.7977 -0.1074 1.3926 0.7023 -1.5823 -2.2726 -2.2726 -1.5823 -2.81 0.19 2.62 1 3.43 2.62 8 8 8 8 8 8 8 8 9 10 11 12 9 10 11 12 13 13 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 132 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07200000000000000000000000000000000000000003C4000000000000000010000001C00100000000D00C11804300082C000008002204200000200002000000888800800880820228091108420002090008888071080C00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-benzylpiperidine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(phenylmethyl)piperidine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-benzylpiperidine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-benzylpiperidine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(phenylmethyl)piperidine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-benzylpiperidine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H17N/c1-2-4-11(5-3-1)10-12-6-8-13-9-7-12/h1-5,12-13H,6-10H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ABGXADJDTPFFSZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 175.136099547 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H17N Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 175.27 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CNCCC1CC2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CNCCC1CC2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 175.136099547 13 0 0 0 0 0 0 0 1 -1