458526 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 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 14 14 15 15 16 10 3 4 8 5 17 18 6 19 20 7 21 22 7 23 24 25 26 9 10 27 28 29 30 11 12 13 14 31 15 32 16 33 16 34 35 2 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 1 1 1 2 1 2 1 1 1 1 8 2 9 10 27 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 2 3.732 2.866 4.5981 2.866 4.5981 3.732 3.732 4.5981 2.866 2.866 3.732 2 3.732 2 2.866 2.2554 2.654 4.8101 5.2087 2.654 2.2554 5.2087 4.8101 4.1306 3.3335 4.269 4.2881 5.135 4.9081 4.269 1.4631 4.269 1.4631 2.866 0.25 1.25 1.75 1.75 2.75 2.75 3.25 0.25 -0.25 -0.25 -1.25 -1.75 -1.75 -2.75 -2.75 -3.25 1.8577 1.1674 1.1674 1.8577 3.3326 2.6423 2.6423 3.3326 3.725 3.725 0.56 -0.7869 -0.56 0.2869 -1.44 -1.44 -3.06 -3.06 -3.87 3 8 8 8 8 8 8 8 11 11 12 13 14 15 9 12 13 14 15 16 16 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 227 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07220000000000000000000000000000000000000003C4000000000000000010000001E00000000000C2CC198043200830000008802A05200000200002400000888018800C80820328095318421002080008889871888808E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-phenyl-2-(1-piperidyl)propan-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-phenyl-2-(1-piperidinyl)-1-propanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-phenyl-2-piperidin-1-ylpropan-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-phenyl-2-piperidin-1-ylpropan-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-phenyl-2-piperidin-1-yl-propan-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-phenyl-2-piperidino-propan-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H19NO/c1-12(15-10-6-3-7-11-15)14(16)13-8-4-2-5-9-13/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GEHIWZFQDZBTBY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 217.146664230 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H19NO Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 217.31 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)C1=CC=CC=C1)N2CCCCC2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)C1=CC=CC=C1)N2CCCCC2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 20.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 217.146664230 16 1 0 1 0 0 0 0 1 -1