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

• ChemBase编号: 579969
• 分子式: C26H36N4O3
• 平均质量: 452.58904
• 单一同位素质量: 452.27874103
• SMILES: c1(c(=O)c(C(=O)NC(C)C)cn(c1)CC(C)C)C(=O)N1CCN(c2c(cc(cc2)C)C)CC1
• Canonical SMILES: CC(Cn1cc(C(=O)N2CCN(CC2)c2ccc(cc2C)C)c(=O)c(c1)C(=O)NC(C)C)C
• InChI: InChI=1S/C26H36N4O3/c1-17(2)14-28-15-21(25(32)27-18(3)4)24(31)22(16-28)26(33)30-11-9-29(10-12-30)23-8-7-19(5)13-20(23)6/h7-8,13,15-18H,9-12,14H2,1-6H3,(H,27,32)
• InChIKey: JMBOWGZPYHFAEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.291485
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6561687
• LogD (pH = 7.4): 3.671005
• Log P: 3.6711974
• 摩尔折射率: 132.9368 cm^3
• 极化性: 49.831863 Å^3
• 极化表面积: 72.96 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: 3
• 质子供体: 1
• Log P: 1.65
• LOG S: -6.85
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 4