162749 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 17 8 7 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 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 10 11 11 12 12 13 14 14 15 15 16 17 16 9 13 7 8 10 5 6 9 18 7 19 20 8 21 22 23 24 25 26 11 27 28 29 12 30 13 14 15 16 31 17 32 17 33 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 2 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 2 5.5443 9.1279 7.1279 7.6279 7.6279 8.6279 8.6279 6.1279 10.1279 5.5443 4.5981 4.5981 3.732 3.732 2.866 2.866 6.8179 7.0453 7.7356 7.7356 7.0453 8.5202 9.2105 9.2105 8.5202 10.1279 10.7479 10.1279 5.7369 3.732 3.732 2.3291 1 -0.8047 -0 -0 -0.866 0.866 -0.866 0.866 -0 -0 0.8047 0.5 -0.5 1 -1 0.5 -0.5 -0.5369 -1.0781 -1.4766 1.4766 1.0781 -1.4766 -1.0781 1.0781 1.4766 -0.62 -0 0.62 1.394 1.62 -1.62 -0.81 8 8 8 8 8 8 8 8 8 8 2 2 9 11 12 12 13 14 15 16 9 13 11 12 13 14 15 16 17 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 265 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07220000400000000000000000000000001200000003C400000000000004801F000001E02000000000D06C198243206C30004408802A05200000208002425000888010E0AC80C263285B71A863920A4C01188A987BCC8F08E00200020000800000040004000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(5-chlorobenzofuran-2-yl)-1-methyl-piperidine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(5-chloro-2-benzofuranyl)-1-methylpiperidine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(5-chloro-1-benzofuran-2-yl)-1-methylpiperidine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(5-chloro-1-benzofuran-2-yl)-1-methylpiperidine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(5-chloranyl-1-benzofuran-2-yl)-1-methyl-piperidine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(5-chlorobenzofuran-2-yl)-1-methyl-piperidine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H16ClNO/c1-16-6-4-10(5-7-16)14-9-11-8-12(15)2-3-13(11)17-14/h2-3,8-10H,4-7H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FTKTZRKAVSDSRA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 249.0920418 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H16ClNO Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 249.73 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCC(CC1)C2=CC3=C(O2)C=CC(=C3)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCC(CC1)C2=CC3=C(O2)C=CC(=C3)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 16.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 249.0920418 17 0 0 0 0 0 0 0 1 1