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

• ChemBase编号: 372967
• 分子式: C27H36N4O4
• 平均质量: 480.59914
• 单一同位素质量: 480.27365565
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCCC(C)C)C(=O)N1CCN(c2c(O)cccc2)CC1
• Canonical SMILES: CC(CCNC(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)c1ccccc1O)C1CCCC1)C
• InChI: InChI=1S/C27H36N4O4/c1-19(2)11-12-28-26(34)21-17-31(20-7-3-4-8-20)18-22(25(21)33)27(35)30-15-13-29(14-16-30)23-9-5-6-10-24(23)32/h5-6,9-10,17-20,32H,3-4,7-8,11-16H2,1-2H3,(H,28,34)
• InChIKey: ARXKZTDCILIVRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.198192
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.288415
• LogD (pH = 7.4): 3.2880313
• Log P: 3.2887232
• 摩尔折射率: 136.7591 cm^3
• 极化性: 51.715675 Å^3
• 极化表面积: 93.19 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: 4
• 质子供体: 2
• Log P: 1.61
• LOG S: -7.72
• 极化表面积: 94.88 Å^2
• 可自由旋转的化学键: 6