61583 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 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 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 16 17 18 18 18 4 13 13 7 8 10 5 6 9 7 19 20 8 21 22 23 24 25 26 11 12 27 28 29 14 30 15 31 16 17 32 17 33 18 34 35 36 37 38 39 1 1 2 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 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 4.5 3 5 5 4.134 5.866 4.134 5.866 5.5 5 5 6.5 3.5 5.5 7 3 6.5 2 3.9219 3.5234 6.4766 6.0781 3.5234 3.9219 6.0781 6.4766 4.38 5 5.62 4.38 6.81 5.19 7.62 3.5826 2.8923 6.81 2 1.38 2 1.067 0.201 -1.799 0.201 -0.299 -0.299 -1.299 -1.299 1.067 -2.799 1.933 1.067 1.067 2.799 1.933 1.933 2.799 1.933 0.2836 -0.4067 -0.4067 0.2836 -1.1914 -1.8816 -1.8816 -1.1914 -2.799 -3.419 -2.799 1.933 0.5301 3.336 1.933 2.1451 2.5436 3.336 2.553 1.933 1.313 8 8 8 8 8 8 9 9 11 12 14 15 11 12 14 15 17 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 276 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 00000371E07230000000000000000000000000000000000000003C4000000000000000010000001E00000000000C44C19804320883000400880220D2080002000020000008880108088808262280B11886300026C00188A80790C0E00E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1-methyl-4-phenyl-4-piperidyl) propanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 propanoic acid (1-methyl-4-phenyl-4-piperidinyl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1-methyl-4-phenylpiperidin-4-yl) propanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1-methyl-4-phenylpiperidin-4-yl) propanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1-methyl-4-phenyl-piperidin-4-yl) propanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 propionic acid (1-methyl-4-phenyl-4-piperidyl) ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H21NO2/c1-3-14(17)18-15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BCQMRZRAWHNSBF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 247.157228913 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H21NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 247.33 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(=O)OC1(CCN(CC1)C)C2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(=O)OC1(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 2021.10.14 247.157228913 18 0 0 0 0 0 0 0 1 -1