N-benzyl-4-oxo-5-(3-oxo-4-phenylpiperazine-1-carbonyl)-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 620358
• 分子式: C27H28N4O4
• 平均质量: 472.53562
• 单一同位素质量: 472.2110554
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCc1ccccc1)C(=O)N1CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: CC(n1cc(C(=O)N2CCN(C(=O)C2)c2ccccc2)c(=O)c(c1)C(=O)NCc1ccccc1)C
• InChI: InChI=1S/C27H28N4O4/c1-19(2)30-16-22(26(34)28-15-20-9-5-3-6-10-20)25(33)23(17-30)27(35)29-13-14-31(24(32)18-29)21-11-7-4-8-12-21/h3-12,16-17,19H,13-15,18H2,1-2H3,(H,28,34)
• InChIKey: PXXUGHXGXAULOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-4-oxo-5-(3-oxo-4-phenylpiperazine-1-carbonyl)-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-benzyl-1-isopropyl-4-oxo-5-(3-oxo-4-phenylpiperazine-1-carbonyl)pyridine-3-carboxamide
• 别名: N-benzyl-1-isopropyl-4-oxo-5-[(3-oxo-4-phenyl-1-piperazinyl)carbonyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.207849
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9911109
• LogD (pH = 7.4): 1.991111
• Log P: 1.9911112
• 摩尔折射率: 132.683 cm^3
• 极化性: 50.432796 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: 2.31
• LOG S: -5.94
• 极化表面积: 91.72 Å^2
• 可自由旋转的化学键: 5