N-benzyl-1-cyclopropyl-4-oxo-5-(3-oxo-4-phenylpiperazine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 845743
• 分子式: C27H26N4O4
• 平均质量: 470.51974
• 单一同位素质量: 470.19540533
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCc1ccccc1)C(=O)N1CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)C(=O)c1cn(cc(c1=O)C(=O)NCc1ccccc1)C1CC1
• InChI: InChI=1S/C27H26N4O4/c32-24-18-29(13-14-31(24)21-9-5-2-6-10-21)27(35)23-17-30(20-11-12-20)16-22(25(23)33)26(34)28-15-19-7-3-1-4-8-19/h1-10,16-17,20H,11-15,18H2,(H,28,34)
• InChIKey: UWXCNBKAHCXESU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-cyclopropyl-4-oxo-5-(3-oxo-4-phenylpiperazine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-benzyl-1-cyclopropyl-4-oxo-5-(3-oxo-4-phenylpiperazine-1-carbonyl)pyridine-3-carboxamide
• 别名: N-benzyl-1-cyclopropyl-4-oxo-5-[(3-oxo-4-phenyl-1-piperazinyl)carbonyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.19344
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6832925
• LogD (pH = 7.4): 1.6832926
• Log P: 1.6832927
• 摩尔折射率: 130.7268 cm^3
• 极化性: 49.708523 Å^3
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -5.94
• 极化表面积: 91.72 Å^2
• 可自由旋转的化学键: 6