N-methyl-1-(3-methylbutyl)-4-oxo-5-(3-oxo-4-phenylpiperazine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 845877
• 分子式: C23H28N4O4
• 平均质量: 424.49282
• 单一同位素质量: 424.2110554
• SMILES: c1(c(=O)c(cn(c1)CCC(C)C)C(=O)NC)C(=O)N1CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: CNC(=O)c1cn(CCC(C)C)cc(c1=O)C(=O)N1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C23H28N4O4/c1-16(2)9-10-25-13-18(22(30)24-3)21(29)19(14-25)23(31)26-11-12-27(20(28)15-26)17-7-5-4-6-8-17/h4-8,13-14,16H,9-12,15H2,1-3H3,(H,24,30)
• InChIKey: OAXSZTRMKKPMCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.248434
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.104173
• LogD (pH = 7.4): 1.1041731
• Log P: 1.1041732
• 摩尔折射率: 117.3252 cm^3
• 极化性: 44.54181 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: 1.49
• LOG S: -4.77
• 极化表面积: 91.72 Å^2
• 可自由旋转的化学键: 5