5-(4-cyclopentylpiperazine-1-carbonyl)-N-methyl-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 688630
• 分子式: C25H32N4O3
• 平均质量: 436.54658
• 单一同位素质量: 436.2474409
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NC)C(=O)N1CCN(CC1)C1CCCC1
• Canonical SMILES: CNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)N1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C25H32N4O3/c1-26-24(31)21-17-27(12-11-19-7-3-2-4-8-19)18-22(23(21)30)25(32)29-15-13-28(14-16-29)20-9-5-6-10-20/h2-4,7-8,17-18,20H,5-6,9-16H2,1H3,(H,26,31)
• InChIKey: YBTGKXCPEZFZPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-cyclopentylpiperazine-1-carbonyl)-N-methyl-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(4-cyclopentylpiperazine-1-carbonyl)-N-methyl-4-oxo-1-(2-phenylethyl)pyridine-3-carboxamide
• 别名: 5-[(4-cyclopentyl-1-piperazinyl)carbonyl]-N-methyl-4-oxo-1-(2-phenylethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.366921
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2747962
• LogD (pH = 7.4): 1.8354092
• Log P: 2.1033845
• 摩尔折射率: 125.2251 cm^3
• 极化性: 47.726486 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: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -4.71
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 6