62495 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 43 44 45 46 47 8 8 8 7 6 6 6 6 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 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 5 12 11 37 12 7 9 10 6 7 25 8 26 27 28 29 9 30 31 32 33 34 35 36 12 13 14 15 17 16 18 19 38 20 39 21 40 22 41 23 42 24 43 23 44 24 45 46 47 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 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 5 1 6 7 25 3 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 43 44 45 46 47 4.81 2.31 4.81 7.31 5.81 6.31 6.31 7.31 7.81 7.81 3.31 4.31 3.31 3.31 4.176 4.176 2.444 2.444 4.176 4.176 2.444 2.444 3.31 3.31 5.5 5.7274 6.4177 6.4177 5.7274 7.2023 7.8926 8.285 8.285 8.3469 8.12 7.2731 2 4.713 4.713 1.907 1.907 4.713 4.713 1.907 1.907 3.31 3.31 -0.866 0 0.866 0 -0.866 -1.732 0 -1.732 -0.866 0.866 0 0 -1 1 -1.5 1.5 -1.5 1.5 -2.5 2.5 -2.5 2.5 -3 3 -1.403 -1.9441 -2.3426 0.6106 0.2121 -2.3426 -1.9441 -1.2646 -0.4675 0.556 1.403 1.176 0.5369 -1.19 1.19 -1.19 1.19 -2.81 2.81 -2.81 2.81 -3.62 3.62 3 8 8 8 8 8 8 8 8 8 8 8 8 5 13 13 14 14 15 16 17 18 19 20 21 22 1 15 17 16 18 19 20 21 22 23 24 23 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 395 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A30000000000000000000000000000000000000003C6080000000000000014000001E00000800000C54E19806320883000600880220D208020200002000000888014808880B263280951087700024C0019B9807B8C8E08E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1-methyl-3-piperidyl) 2-hydroxy-2,2-diphenyl-acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-hydroxy-2,2-diphenylacetic acid (1-methyl-3-piperidinyl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1-methylpiperidin-3-yl) 2-hydroxy-2,2-diphenylacetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1-methylpiperidin-3-yl) 2-hydroxy-2,2-diphenylacetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1-methylpiperidin-3-yl) 2-oxidanyl-2,2-diphenyl-ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-hydroxy-2,2-diphenyl-acetic acid (1-methyl-3-piperidyl) ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H23NO3/c1-21-14-8-13-18(15-21)24-19(22)20(23,16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-7,9-12,18,23H,8,13-15H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZBEILXWHVSVDBN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 325.16779360 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H23NO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 325.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)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 2021.10.14 325.16779360 24 1 0 1 0 0 0 0 1 -1