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

• ChemBase编号: 600535
• 分子式: C28H36N4O4
• 平均质量: 492.60984
• 单一同位素质量: 492.27365565
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NC1CCCCC1)C(=O)N1CCN(c2c(OCC)cccc2)CC1
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)C(=O)c1cn(cc(c1=O)C(=O)NC1CCCCC1)C1CC1
• InChI: InChI=1S/C28H36N4O4/c1-2-36-25-11-7-6-10-24(25)30-14-16-31(17-15-30)28(35)23-19-32(21-12-13-21)18-22(26(23)33)27(34)29-20-8-4-3-5-9-20/h6-7,10-11,18-21H,2-5,8-9,12-17H2,1H3,(H,29,34)
• InChIKey: IRZIPYLWDLADRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.142103
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.090421
• LogD (pH = 7.4): 3.0906374
• Log P: 3.0906403
• 摩尔折射率: 139.38 cm^3
• 极化性: 52.901012 Å^3
• 极化表面积: 82.19 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: 1
• Log P: 1.3
• LOG S: -7.01
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 5