44296390 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 17 17 8 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 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 14 14 15 15 16 17 17 19 19 19 16 18 13 19 13 6 11 28 7 8 20 9 21 22 12 13 23 10 24 25 11 26 27 29 30 14 15 16 31 17 32 18 18 33 34 35 36 1 1 1 1 2 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 6 5 8 7 20 2 1 8 6 12 13 23 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 2.866 4.5981 2.866 3.732 5.4641 5.4641 6.3301 4.5981 7.1962 7.1962 6.3301 4.5981 3.732 3.732 5.4641 3.732 5.4641 4.5981 2 6.2002 5.9316 6.7287 4.5981 7.4082 7.8067 7.8067 7.4082 4.9272 6.7287 5.9316 3.1951 6.001 6.001 2.31 1.4631 1.69 -2 -3 1 2.5 2.5 1.5 1 1 1.5 2.5 3 -0 1.5 -0.5 -0.5 -1.5 -1.5 -2 1.5 1.925 0.5251 0.5251 1.62 0.9174 1.6077 2.3923 3.0826 2.81 3.475 3.475 -0.19 -0.19 -1.81 2.0369 1.81 0.9631 5 5 8 8 8 8 8 8 6 8 12 12 14 15 16 17 20 13 14 15 16 17 18 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 314 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07230000600000000000000000000000000000000003C4000000000000000010000001E02100000000D2AC19826320882C00400880220D20800020000200500088AC108028808203A81971184200026D00188880798C8E08E84000020000000040800004000000008000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (2R)-2-(3,4-dichlorophenyl)-2-[(2R)-2-piperidyl]acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-(3,4-dichlorophenyl)-2-[(2R)-2-piperidinyl]acetic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (2<I>R</I>)-2-(3,4-dichlorophenyl)-2-[(2<I>R</I>)-piperidin-2-yl]acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (2R)-2-(3,4-dichlorophenyl)-2-[(2R)-piperidin-2-yl]acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (2R)-2-(3,4-dichlorophenyl)-2-[(2R)-piperidin-2-yl]ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-(3,4-dichlorophenyl)-2-[(2R)-2-piperidyl]acetic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H17Cl2NO2/c1-19-14(18)13(12-4-2-3-7-17-12)9-5-6-10(15)11(16)8-9/h5-6,8,12-13,17H,2-4,7H2,1H3/t12-,13-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JUKMAYKVHWKRKY-CHWSQXEVSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 301.0636342 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H17Cl2NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 302.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC(=O)C(C1CCCCN1)C2=CC(=C(C=C2)Cl)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC(=O)[C@@H]([C@H]1CCCCN1)C2=CC(=C(C=C2)Cl)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 38.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 301.0636342 19 2 2 0 0 0 0 0 1 1