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

• ChemBase编号: 459546
• 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)NCC(C)C)C(=O)N1CCN(c2c(C)cccc2)CC1
• Canonical SMILES: CC(CNC(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)c1ccccc1C)C(C)C)C
• InChI: InChI=1S/C25H34N4O3/c1-17(2)14-26-24(31)20-15-29(18(3)4)16-21(23(20)30)25(32)28-12-10-27(11-13-28)22-9-7-6-8-19(22)5/h6-9,15-18H,10-14H2,1-5H3,(H,26,31)
• InChIKey: GARWYQPCERTFLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.373099
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1520665
• LogD (pH = 7.4): 3.1577036
• Log P: 3.157776
• 摩尔折射率: 127.8956 cm^3
• 极化性: 48.069176 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: 1.15
• LOG S: -6.4
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 4