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

• ChemBase编号: 688159
• 分子式: C26H36N4O4
• 平均质量: 468.58844
• 单一同位素质量: 468.27365565
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCCC(C)C)C(=O)N1CCN(c2c(O)cccc2)CC1
• Canonical SMILES: CC(Cn1cc(C(=O)N2CCN(CC2)c2ccccc2O)c(=O)c(c1)C(=O)NCCC(C)C)C
• InChI: InChI=1S/C26H36N4O4/c1-18(2)9-10-27-25(33)20-16-28(15-19(3)4)17-21(24(20)32)26(34)30-13-11-29(12-14-30)22-7-5-6-8-23(22)31/h5-8,16-19,31H,9-15H2,1-4H3,(H,27,33)
• InChIKey: NOQYWFUNKZWHPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 94.88 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 1.6
• LOG S: -6.99

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 10.198192
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.1780162
• LogD (pH = 7.4): 3.1776326
• Log P: 3.1783245
• 摩尔折射率: 134.0901 cm^3
• 极化性: 50.601032 Å^3
• 极化表面积: 93.19 Å^2