69755665 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 48 49 50 51 52 53 54 55 56 57 58 8 8 7 7 7 7 6 6 6 6 6 6 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 26 27 28 29 29 30 30 31 31 32 12 13 7 8 11 9 10 12 13 19 44 27 31 9 33 34 10 35 36 37 38 39 40 13 41 42 14 15 16 17 20 18 43 21 45 21 46 22 23 24 47 48 25 49 26 50 27 51 28 52 28 53 29 54 30 55 32 56 32 57 58 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 20 15 47 24 27 51 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 48 49 50 51 52 53 54 55 56 57 58 8.0622 8.9282 7.1962 7.1962 8.0622 3.732 8.0622 6.3301 8.0622 6.3301 7.1962 7.1962 8.0622 6.3301 5.4641 6.3301 4.5981 5.4641 8.9282 5.4641 4.5981 9.7942 8.9282 4.5981 10.6603 9.7942 3.732 10.6603 2.866 2 2.866 2 8.6728 8.2742 6.1181 5.7196 8.2742 8.6728 5.7196 6.1181 6.9841 6.5856 6.8671 7.5252 4.0611 5.4641 6.001 4.0611 9.7942 8.3913 4.5981 11.1972 9.7942 11.1972 2.866 1.4631 2.866 1.4631 -3.25 1.25 0.25 -1.75 2.75 -2.75 -0.25 -0.25 -1.25 -1.25 1.25 -2.75 1.75 -3.25 -2.75 -4.25 -3.25 -4.75 3.25 -1.75 -4.25 2.75 4.25 -1.25 3.25 4.75 -1.75 4.25 -1.25 -1.75 -3.25 -2.75 -0.3577 0.3326 0.3326 -0.3577 -1.8326 -1.1423 -1.1423 -1.8326 1.8326 1.1423 -4.56 3.06 -2.94 -5.37 -1.44 -4.56 2.13 4.56 -0.63 2.94 5.37 4.56 -0.63 -1.44 -3.87 -3.06 8 8 8 8 8 8 8 8 8 8 1 8 8 8 8 8 8 8 8 6 6 14 14 15 16 17 18 19 19 20 22 23 25 26 27 29 30 31 27 31 15 16 17 18 21 21 22 23 24 25 26 28 28 29 30 32 32 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 638 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000000000000000000000000000000000000003C788100000000000001D000001E00100000000C08C19E043CC093C81000A8033577540082802035022008D821B864D80860F2C095B1942108609600C8C9871888808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-phenyl-2-[4-[2-[2-(2-pyridyl)vinyl]benzoyl]piperazin-1-yl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[oxo-[2-[2-(2-pyridinyl)ethenyl]phenyl]methyl]-1-piperazinyl]-N-phenylacetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-phenyl-2-[4-[2-(2-pyridin-2-ylethenyl)benzoyl]piperazin-1-yl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-phenyl-2-[4-[2-(2-pyridin-2-ylethenyl)benzoyl]piperazin-1-yl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-phenyl-2-[4-[2-(2-pyridin-2-ylethenyl)phenyl]carbonylpiperazin-1-yl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-phenyl-2-[4-[2-[2-(2-pyridyl)vinyl]benzoyl]piperazino]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H26N4O2/c31-25(28-23-10-2-1-3-11-23)20-29-16-18-30(19-17-29)26(32)24-12-5-4-8-21(24)13-14-22-9-6-7-15-27-22/h1-15H,16-20H2,(H,28,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ADIVVGOGYWTDNH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 426.20557608 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H26N4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 426.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCN1CC(=O)NC2=CC=CC=C2)C(=O)C3=CC=CC=C3C=CC4=CC=CC=N4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCN1CC(=O)NC2=CC=CC=C2)C(=O)C3=CC=CC=C3C=CC4=CC=CC=N4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 65.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 426.20557608 32 0 0 0 1 0 1 0 1 -1