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

• ChemBase编号: 353642
• 分子式: C24H31ClN4O3
• 平均质量: 458.98094
• 单一同位素质量: 458.20846855
• SMILES: c1(c(=O)c(cn(c1)C(C)C)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)C(C)C)C
• InChI: InChI=1S/C24H31ClN4O3/c1-16(2)13-26-23(31)18-14-29(17(3)4)15-19(22(18)30)24(32)28-11-9-27(10-12-28)21-8-6-5-7-20(21)25/h5-8,14-17H,9-13H2,1-4H3,(H,26,31)
• InChIKey: XTIHMBZEEMQCNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.336362
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2483954
• LogD (pH = 7.4): 3.2483993
• Log P: 3.2483993
• 摩尔折射率: 127.6592 cm^3
• 极化性: 48.192837 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: 1.28
• LOG S: -6.71
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 4