N-(3-methylbutyl)-5-[4-(4-methylphenyl)piperazine-1-carbonyl]-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 830632
• 分子式: C27H38N4O3
• 平均质量: 466.61562
• 单一同位素质量: 466.2943911
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCCC(C)C)C(=O)N1CCN(c2ccc(cc2)C)CC1
• Canonical SMILES: CC(Cn1cc(C(=O)N2CCN(CC2)c2ccc(cc2)C)c(=O)c(c1)C(=O)NCCC(C)C)C
• InChI: InChI=1S/C27H38N4O3/c1-19(2)10-11-28-26(33)23-17-29(16-20(3)4)18-24(25(23)32)27(34)31-14-12-30(13-15-31)22-8-6-21(5)7-9-22/h6-9,17-20H,10-16H2,1-5H3,(H,28,33)
• InChIKey: KMOLJACVJHZGNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methylbutyl)-5-[4-(4-methylphenyl)piperazine-1-carbonyl]-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(3-methylbutyl)-5-[4-(4-methylphenyl)piperazine-1-carbonyl]-1-(2-methylpropyl)-4-oxopyridine-3-carboxamide
• 别名: 1-isobutyl-N-(3-methylbutyl)-5-{[4-(4-methylphenyl)-1-piperazinyl]carbonyl}-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.457456
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9856822
• LogD (pH = 7.4): 3.9951887
• Log P: 3.9953113
• 摩尔折射率: 137.1504 cm^3
• 极化性: 51.74958 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: 2.3
• LOG S: -7.06
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 6