53383100 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 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 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 11 14 7 8 11 5 6 9 24 7 25 26 8 27 28 29 30 31 32 10 33 34 12 13 14 15 35 16 36 17 18 37 18 38 19 20 39 21 40 22 41 23 42 23 43 44 2 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 1 2 1 1 2 1 1 1 2 1 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 33 34 35 36 37 38 39 40 41 42 43 44 4.5981 2 3.732 3.732 2.866 4.5981 2.866 4.5981 3.732 4.5981 3.732 4.5981 5.4641 2.866 5.4641 6.3301 2.866 6.3301 2 3.732 2 3.732 2.866 4.269 2.654 2.2554 5.2087 4.8101 2.2554 2.654 4.8101 5.2087 3.52 3.1215 4.0611 5.4641 5.4641 6.8671 6.8671 1.4631 4.269 1.4631 4.269 2.866 -1.75 -1.25 -0.25 1.75 1.25 1.25 0.25 0.25 2.75 3.25 -1.25 4.25 2.75 -1.75 4.75 3.25 -2.75 4.25 -3.25 -3.25 -4.25 -4.25 -4.75 2.06 1.8326 1.1423 1.1423 1.8326 0.3577 -0.3326 -0.3326 0.3577 3.3326 2.6423 4.56 2.13 5.37 2.94 4.56 -2.94 -2.94 -4.56 -4.56 -5.37 8 8 8 8 8 8 8 8 8 8 8 8 10 10 12 13 15 16 17 17 19 20 21 22 12 13 15 16 18 18 19 20 21 22 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 400 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A30000000000000000000000000000000000000003C6080000000000000014000001E00000000000D04C198043000830000008802A15210000200002400000888018800C80820328095318421002086008889871888C08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-benzyl-1-piperidyl)-2-phenyl-ethane-1,2-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-phenyl-2-[4-(phenylmethyl)-1-piperidinyl]ethane-1,2-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-benzylpiperidin-1-yl)-2-phenylethane-1,2-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-benzylpiperidin-1-yl)-2-phenylethane-1,2-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-phenyl-2-[4-(phenylmethyl)piperidin-1-yl]ethane-1,2-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-benzylpiperidino)-2-phenyl-ethane-1,2-dione InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H21NO2/c22-19(18-9-5-2-6-10-18)20(23)21-13-11-17(12-14-21)15-16-7-3-1-4-8-16/h1-10,17H,11-15H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZQQONOBCXABRNJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 307.157228913 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H21NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 307.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCC1CC2=CC=CC=C2)C(=O)C(=O)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCC1CC2=CC=CC=C2)C(=O)C(=O)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 37.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 307.157228913 23 0 0 0 0 0 0 0 1 -1