61120 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 8 8 8 7 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 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 12 12 12 13 13 14 14 15 16 16 17 18 18 18 19 19 19 11 18 11 15 40 8 9 12 6 7 10 11 8 20 21 9 22 23 24 25 26 27 13 14 28 29 30 15 31 16 32 17 17 33 34 19 35 36 37 38 39 1 1 2 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 1 2 1 2 1 1 1 1 1 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 34 35 36 37 38 39 40 3.5 4.6736 8.4115 5 5 5.866 4.134 5.866 4.134 5.766 4.5 5 6.7057 5.5924 7.4718 6.3584 7.2981 3 2 6.4766 6.0781 3.9219 3.5234 6.0781 6.4766 3.5234 3.9219 4.38 5 5.62 6.8134 5.0098 6.2508 7.7731 3.5826 2.8923 2 1.38 2 8.8864 1.2308 2.2156 0.9663 -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 2.0969 2.0969 -0.2429 0.4474 0.4474 -0.2429 -1.7178 -1.0275 -1.0275 -1.7178 -2.6352 -3.2552 -2.6352 0.055 2.2045 3.2458 2.6917 2.3089 2.7074 2.7169 2.0969 1.4769 1.3649 8 8 8 8 8 8 10 10 13 14 15 16 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 2021.10.14 311 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07230000000000000000000000000000000000000003C4000000000000000010000001E00000800000E04E19806320E83000600880220D208000200002020000888010E088808263282951286700024C011889807BCECFCCF80000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 4-(3-hydroxyphenyl)-1-methyl-piperidine-4-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(3-hydroxyphenyl)-1-methyl-4-piperidinecarboxylic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 4-(3-hydroxyphenyl)-1-methylpiperidine-4-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 4-(3-hydroxyphenyl)-1-methylpiperidine-4-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 4-(3-hydroxyphenyl)-1-methyl-piperidine-4-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(3-hydroxyphenyl)-1-methyl-isonipecotic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H21NO3/c1-3-19-14(18)15(7-9-16(2)10-8-15)12-5-4-6-13(17)11-12/h4-6,11,17H,3,7-10H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WTJBNMUWRKPFRS-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 263.15214353 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H21NO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 263.33 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1(CCN(CC1)C)C2=CC(=CC=C2)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1(CCN(CC1)C)C2=CC(=CC=C2)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 49.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 263.15214353 19 0 0 0 0 0 0 0 1 3