101106 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 8 8 7 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 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 11 11 11 12 12 13 13 14 14 15 15 16 10 32 10 7 8 11 5 6 9 10 7 17 18 8 19 20 21 22 23 24 12 13 25 26 27 14 28 15 29 16 30 16 31 33 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 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 31 32 33 2.31 3.4836 3.81 3.81 2.944 4.676 2.944 4.676 4.576 3.31 3.81 5.5157 4.4024 6.2818 5.1684 6.1081 2.7319 2.3334 5.2866 4.8881 2.3334 2.7319 4.8881 5.2866 3.19 3.81 4.43 5.6234 3.8198 6.8644 5.0608 2 6.5831 1.2308 2.2156 -1.6352 0.3648 -0.1352 -0.1352 -1.1352 -1.1352 1.0076 1.2308 -2.6352 0.6656 1.9924 1.3084 2.6352 2.2932 0.4474 -0.2429 -0.2429 0.4474 -1.0275 -1.7178 -1.7178 -1.0275 -2.6352 -3.2552 -2.6352 0.055 2.2045 1.0963 3.2458 1.7678 2.6917 8 8 8 8 8 8 9 9 12 13 14 15 12 13 14 15 16 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 251 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 00000371E07230000000000000000000000000000000000000003C4000000000000000010000001E00000800000E00C19804320883000200880220D2080002000020000008880108008808203280951084600024C001888807BCC8E08F80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methyl-4-phenyl-piperidine-4-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methyl-4-phenyl-4-piperidinecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methyl-4-phenylpiperidine-4-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methyl-4-phenylpiperidine-4-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methyl-4-phenyl-piperidine-4-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methyl-4-phenyl-isonipecotic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H17NO2/c1-14-9-7-13(8-10-14,12(15)16)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,15,16) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KHUPPYUUMRDAAX-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 219.125928785 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H17NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 219.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCC(CC1)(C2=CC=CC=C2)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCC(CC1)(C2=CC=CC=C2)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 40.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 219.125928785 16 0 0 0 0 0 0 0 1 -1