5-(4-benzylpiperazine-1-carbonyl)-N-methyl-4-oxo-1-(3-phenylpropyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 576887
• 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)CCCc1ccccc1)C(=O)NC)C(=O)N1CCN(Cc2ccccc2)CC1
• Canonical SMILES: CNC(=O)c1cn(CCCc2ccccc2)cc(c1=O)C(=O)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C28H32N4O3/c1-29-27(34)24-20-31(14-8-13-22-9-4-2-5-10-22)21-25(26(24)33)28(35)32-17-15-30(16-18-32)19-23-11-6-3-7-12-23/h2-7,9-12,20-21H,8,13-19H2,1H3,(H,29,34)
• InChIKey: BBQRVAIWVLHGJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-benzylpiperazine-1-carbonyl)-N-methyl-4-oxo-1-(3-phenylpropyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(4-benzylpiperazine-1-carbonyl)-N-methyl-4-oxo-1-(3-phenylpropyl)pyridine-3-carboxamide
• 别名: 5-[(4-benzyl-1-piperazinyl)carbonyl]-N-methyl-4-oxo-1-(3-phenylpropyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.338412
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.96028
• LogD (pH = 7.4): 2.8756185
• Log P: 2.9177244
• 摩尔折射率: 138.0255 cm^3
• 极化性: 52.522346 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -5.3
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 8