N-butyl-5-[4-(4-methylphenyl)piperazine-1-carbonyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 574708
• 分子式: C25H34N4O3
• 平均质量: 438.56246
• 单一同位素质量: 438.26309097
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCCCC)C(=O)N1CCN(c2ccc(cc2)C)CC1
• Canonical SMILES: CCCCNC(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)c1ccc(cc1)C)C(C)C
• InChI: InChI=1S/C25H34N4O3/c1-5-6-11-26-24(31)21-16-29(18(2)3)17-22(23(21)30)25(32)28-14-12-27(13-15-28)20-9-7-19(4)8-10-20/h7-10,16-18H,5-6,11-15H2,1-4H3,(H,26,31)
• InChIKey: IJHRFDCBBKXLCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.384463
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.227743
• LogD (pH = 7.4): 3.2372494
• Log P: 3.237372
• 摩尔折射率: 128.025 cm^3
• 极化性: 48.068268 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.28
• LOG S: -6.63
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 4