96437 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 8 7 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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 11 11 12 12 13 13 14 14 15 8 3 4 5 6 16 17 7 18 19 9 20 21 8 22 23 8 24 25 10 26 27 11 12 13 28 14 29 15 30 15 31 32 2 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 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 3.732 3.732 2.866 4.5981 3.732 2.866 4.5981 3.732 2.866 2.866 2 3.732 2 3.732 2.866 2.2554 2.654 4.8101 5.2087 3.9441 4.3426 2.654 2.2554 5.2087 4.8101 2.654 2.2554 1.4631 4.269 1.4631 4.269 2.866 3.75 0.75 1.25 1.25 -0.25 2.25 2.25 2.75 -0.75 -1.75 -2.25 -2.25 -3.25 -3.25 -3.75 1.3577 0.6674 0.6674 1.3577 -0.8326 -0.1423 2.8326 2.1423 2.1423 2.8326 -0.1674 -0.8577 -1.94 -1.94 -3.56 -3.56 -4.37 8 8 8 8 8 8 10 10 11 12 13 14 11 12 13 14 15 15 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 199 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07220000000000000000000000000000000000000003C4000000000000000010000001E00000000000C04C198043000830000008802A052000002000020000008880108008808202A8091118420002080008888071080800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2-phenylethyl)piperidin-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2-phenylethyl)-4-piperidinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2-phenylethyl)piperidin-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2-phenylethyl)piperidin-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2-phenylethyl)piperidin-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-phenethyl-4-piperidone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H17NO/c15-13-7-10-14(11-8-13)9-6-12-4-2-1-3-5-12/h1-5H,6-11H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YDJXNYNKKXZBMP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 203.131014166 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H17NO Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 203.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCC1=O)CCC2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCC1=O)CCC2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 20.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 203.131014166 15 0 0 0 0 0 0 0 1 -1