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

• ChemBase编号: 551820
• 分子式: C29H32N4O3
• 平均质量: 484.58938
• 单一同位素质量: 484.2474409
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCc1ccccc1)C(=O)N1CCN(c2c(c(ccc2)C)C)CC1
• Canonical SMILES: Cc1c(C)cccc1N1CCN(CC1)C(=O)c1cn(cc(c1=O)C(=O)NCc1ccccc1)C1CC1
• InChI: InChI=1S/C29H32N4O3/c1-20-7-6-10-26(21(20)2)31-13-15-32(16-14-31)29(36)25-19-33(23-11-12-23)18-24(27(25)34)28(35)30-17-22-8-4-3-5-9-22/h3-10,18-19,23H,11-17H2,1-2H3,(H,30,35)
• InChIKey: FBKPCOIWCGTENJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.049522
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8352315
• LogD (pH = 7.4): 3.8434432
• Log P: 3.843549
• 摩尔折射率: 141.849 cm^3
• 极化性: 53.169834 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: 1.63
• LOG S: -7.7
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 6