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

• ChemBase编号: 768509
• 分子式: C28H32N4O3
• 平均质量: 472.57868
• 单一同位素质量: 472.2474409
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC)C(=O)N1CCN(c2c(cc(cc2)C)C)CC1
• Canonical SMILES: CCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)N1CCN(CC1)c1ccc(cc1C)C
• InChI: InChI=1S/C28H32N4O3/c1-4-29-27(34)23-18-30(17-22-8-6-5-7-9-22)19-24(26(23)33)28(35)32-14-12-31(13-15-32)25-11-10-20(2)16-21(25)3/h5-11,16,18-19H,4,12-15,17H2,1-3H3,(H,29,34)
• InChIKey: YQGFOWSZOUABDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.274552
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7197635
• LogD (pH = 7.4): 3.7345998
• Log P: 3.7347925
• 摩尔折射率: 139.3864 cm^3
• 极化性: 52.05589 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: 1.46
• LOG S: -7.13
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 5