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

• ChemBase编号: 334078
• 分子式: C28H38N4O4
• 平均质量: 494.62572
• 单一同位素质量: 494.28930572
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCC(C)C)C(=O)N1CCN(c2c(OCC)cccc2)CC1
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)C(=O)c1cn(cc(c1=O)C(=O)NCC(C)C)C1CCCC1
• InChI: InChI=1S/C28H38N4O4/c1-4-36-25-12-8-7-11-24(25)30-13-15-31(16-14-30)28(35)23-19-32(21-9-5-6-10-21)18-22(26(23)33)27(34)29-17-20(2)3/h7-8,11-12,18-21H,4-6,9-10,13-17H2,1-3H3,(H,29,34)
• InChIKey: AYQASZIIPLXVRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.334192
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.424591
• LogD (pH = 7.4): 3.4248075
• Log P: 3.4248102
• 摩尔折射率: 141.312 cm^3
• 极化性: 53.625214 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -7.15
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 5