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

• ChemBase编号: 333102
• 分子式: C26H31ClN4O3
• 平均质量: 483.00234
• 单一同位素质量: 482.20846855
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NC1CCCCC1)C(=O)N1CCN(c2c(Cl)cccc2)CC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC1CCCCC1)C1CC1)N1CCN(CC1)c1ccccc1Cl
• InChI: InChI=1S/C26H31ClN4O3/c27-22-8-4-5-9-23(22)29-12-14-30(15-13-29)26(34)21-17-31(19-10-11-19)16-20(24(21)32)25(33)28-18-6-2-1-3-7-18/h4-5,8-9,16-19H,1-3,6-7,10-15H2,(H,28,33)
• InChIKey: XKDNSXWSODOQCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.137898
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4955442
• LogD (pH = 7.4): 3.4955482
• Log P: 3.4955482
• 摩尔折射率: 132.973 cm^3
• 极化性: 50.42346 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.37
• LOG S: -7.39
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 5