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

• ChemBase编号: 422625
• 分子式: C28H40N4O4
• 平均质量: 496.6416
• 单一同位素质量: 496.30495578
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCCC(C)C)C(=O)N1CCN(c2c(OCC)cccc2)CC1
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)C(=O)c1cn(CC(C)C)cc(c1=O)C(=O)NCCC(C)C
• InChI: InChI=1S/C28H40N4O4/c1-6-36-25-10-8-7-9-24(25)31-13-15-32(16-14-31)28(35)23-19-30(17-21(4)5)18-22(26(23)33)27(34)29-12-11-20(2)3/h7-10,18-21H,6,11-17H2,1-5H3,(H,29,34)
• InChIKey: HIWVUSGFFIHJPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.426029
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.6808074
• LogD (pH = 7.4): 3.6810238
• Log P: 3.6810265
• 摩尔折射率: 143.321 cm^3
• 极化性: 54.350376 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -6.95
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 6