5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-N-(cyclohexylmethyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 713494
• 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)C(C)C)C(=O)NCC1CCCCC1)C(=O)N1CCN(c2c(Cl)cccc2)CC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NCC1CCCCC1)C(C)C)N1CCN(CC1)c1ccccc1Cl
• InChI: InChI=1S/C27H35ClN4O3/c1-19(2)32-17-21(26(34)29-16-20-8-4-3-5-9-20)25(33)22(18-32)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: BFMHNTKCIMVULE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -7.77
• 极化表面积: 74.65 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.3660345
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.1183753
• LogD (pH = 7.4): 4.1183796
• Log P: 4.1183796
• 摩尔折射率: 139.66 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