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

• ChemBase编号: 685454
• 分子式: C29H32N4O3
• 平均质量: 484.58938
• 单一同位素质量: 484.2474409
• SMILES: c1(c(=O)c(C(=O)NC2CC2)cn(c1)Cc1ccccc1)C(=O)N1CCN(c2c(cc(cc2)C)C)CC1
• Canonical SMILES: Cc1ccc(c(c1)C)N1CCN(CC1)C(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NC1CC1
• InChI: InChI=1S/C29H32N4O3/c1-20-8-11-26(21(2)16-20)32-12-14-33(15-13-32)29(36)25-19-31(17-22-6-4-3-5-7-22)18-24(27(25)34)28(35)30-23-9-10-23/h3-8,11,16,18-19,23H,9-10,12-15,17H2,1-2H3,(H,30,35)
• InChIKey: BTENVUNHEICRKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.104414
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.82852
• LogD (pH = 7.4): 3.8433564
• Log P: 3.843549
• 摩尔折射率: 141.849 cm^3
• 极化性: 53.169033 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: -7.41
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 6