62373 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 42 8 8 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 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 14 15 15 16 16 17 18 18 18 19 19 19 10 14 10 7 8 11 5 6 9 10 7 20 21 8 22 23 24 25 26 27 12 13 28 29 30 15 31 16 32 18 19 33 17 34 17 35 36 37 38 39 40 41 42 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 1 1 1 2 1 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 41 42 3.5 4.6736 5 5 5.866 4.134 5.866 4.134 5.766 4.5 5 5.5924 6.7057 3 6.3584 7.4718 7.2981 2 3.5 6.4766 6.0781 3.9219 3.5234 6.0781 6.4766 3.5234 3.9219 4.38 5 5.62 5.0098 6.8134 3.62 6.2508 8.0544 7.7731 2 1.38 2 4.0369 3.81 2.9631 1.067 2.0518 -1.799 0.201 -0.299 -0.299 -1.299 -1.299 0.8438 1.067 -2.799 1.8286 0.5017 1.933 2.4713 1.1445 2.1293 1.933 2.799 -0.4067 0.2836 0.2836 -0.4067 -1.8816 -1.1914 -1.1914 -1.8816 -2.799 -3.419 -2.799 2.0406 -0.1089 1.933 3.0819 0.9325 2.5278 2.553 1.933 1.313 2.489 3.336 3.109 8 8 8 8 8 8 9 9 12 13 15 16 12 13 15 16 17 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 300 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 0 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 00000371E07A30000000000000000000000000000000000000003C4000000000000000010000001E00000000000E14E19806320883000400880220D2080002000020000008880108008808203280951086200024C001888807BCC8E08F80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 isopropyl 1-methyl-4-phenyl-piperidine-4-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methyl-4-phenyl-4-piperidinecarboxylic acid propan-2-yl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 propan-2-yl 1-methyl-4-phenylpiperidine-4-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 propan-2-yl 1-methyl-4-phenylpiperidine-4-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 propan-2-yl 1-methyl-4-phenyl-piperidine-4-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methyl-4-phenyl-isonipecotic acid isopropyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H23NO2/c1-13(2)19-15(18)16(9-11-17(3)12-10-16)14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XJKQCILVUHXVIQ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 261.172878976 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H23NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 261.36 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)OC(=O)C1(CCN(CC1)C)C2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)OC(=O)C1(CCN(CC1)C)C2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 29.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 261.172878976 19 0 0 0 0 0 0 0 1 -1