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

• ChemBase编号: 781791
• 分子式: C27H38N4O4
• 平均质量: 482.61502
• 单一同位素质量: 482.28930572
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCCC(C)C)C(=O)N1CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C(=O)c1cn(CC(C)C)cc(c1=O)C(=O)NCCC(C)C
• InChI: InChI=1S/C27H38N4O4/c1-19(2)10-11-28-26(33)21-17-29(16-20(3)4)18-22(25(21)32)27(34)31-14-12-30(13-15-31)23-8-6-7-9-24(23)35-5/h6-9,17-20H,10-16H2,1-5H3,(H,28,33)
• InChIKey: ZULXZCBSDQCNGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.426309
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.3239896
• LogD (pH = 7.4): 3.3242157
• Log P: 3.3242185
• 摩尔折射率: 138.5724 cm^3
• 极化性: 52.51099 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -6.53
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 6