N-(3-methylbutyl)-1-(2-methylpropyl)-4-oxo-5-(4-phenylpiperazine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 479658
• 分子式: C26H36N4O3
• 平均质量: 452.58904
• 单一同位素质量: 452.27874103
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCCC(C)C)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CC(Cn1cc(C(=O)N2CCN(CC2)c2ccccc2)c(=O)c(c1)C(=O)NCCC(C)C)C
• InChI: InChI=1S/C26H36N4O3/c1-19(2)10-11-27-25(32)22-17-28(16-20(3)4)18-23(24(22)31)26(33)30-14-12-29(13-15-30)21-8-6-5-7-9-21/h5-9,17-20H,10-16H2,1-4H3,(H,27,32)
• InChIKey: KWEFGECOYSSSQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.450815
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4782581
• LogD (pH = 7.4): 3.481844
• Log P: 3.4818897
• 摩尔折射率: 132.1092 cm^3
• 极化性: 49.986546 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -6.45
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 6