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

• ChemBase编号: 484637
• 分子式: C27H35ClN4O3
• 平均质量: 499.0448
• 单一同位素质量: 498.23976868
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCC(C)C)C(=O)N1CCN(c2c(Cl)cccc2)CC1
• Canonical SMILES: CC(CNC(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)c1ccccc1Cl)C1CCCCC1)C
• InChI: InChI=1S/C27H35ClN4O3/c1-19(2)16-29-26(34)21-17-32(20-8-4-3-5-9-20)18-22(25(21)33)27(35)31-14-12-30(13-15-31)24-11-7-6-10-23(24)28/h6-7,10-11,17-20H,3-5,8-9,12-16H2,1-2H3,(H,29,34)
• InChIKey: QBPMRJHYSHENIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.366812
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.274283
• LogD (pH = 7.4): 4.2742867
• Log P: 4.2742867
• 摩尔折射率: 139.506 cm^3
• 极化性: 52.982292 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -7.93
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 5