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

• ChemBase编号: 665993
• 分子式: C28H36N4O4
• 平均质量: 492.60984
• 单一同位素质量: 492.27365565
• SMILES: c1(c(=O)c(C(=O)NC2CC2)cn(c1)CC1CCCCC1)C(=O)N1CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)NC1CC1
• InChI: InChI=1S/C28H36N4O4/c1-36-25-10-6-5-9-24(25)31-13-15-32(16-14-31)28(35)23-19-30(17-20-7-3-2-4-8-20)18-22(26(23)33)27(34)29-21-11-12-21/h5-6,9-10,18-21H,2-4,7-8,11-17H2,1H3,(H,29,34)
• InChIKey: JBUCSYYBZIABMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.181945
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0486162
• LogD (pH = 7.4): 3.0488422
• Log P: 3.048845
• 摩尔折射率: 139.3622 cm^3
• 极化性: 52.901165 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: 1.39
• LOG S: -6.45
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 6