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

• ChemBase编号: 521796
• 分子式: C29H38N4O3
• 平均质量: 490.63702
• 单一同位素质量: 490.2943911
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NC1CCCCCC1)C(=O)N1CCN(c2c(cc(cc2)C)C)CC1
• Canonical SMILES: Cc1ccc(c(c1)C)N1CCN(CC1)C(=O)c1cn(cc(c1=O)C(=O)NC1CCCCCC1)C1CC1
• InChI: InChI=1S/C29H38N4O3/c1-20-9-12-26(21(2)17-20)31-13-15-32(16-14-31)29(36)25-19-33(23-10-11-23)18-24(27(25)34)28(35)30-22-7-5-3-4-6-8-22/h9,12,17-19,22-23H,3-8,10-11,13-16H2,1-2H3,(H,30,35)
• InChIKey: JHOFHJJWVGPEMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.21675
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.347886
• LogD (pH = 7.4): 4.3627224
• Log P: 4.362915
• 摩尔折射率: 142.8516 cm^3
• 极化性: 53.899868 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.3
• LOG S: -8.13
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 5