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

• ChemBase编号: 469687
• 分子式: C29H40N4O3
• 平均质量: 492.6529
• 单一同位素质量: 492.31004116
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCCC(C)C)C(=O)N1CCN(c2c(cc(cc2)C)C)CC1
• Canonical SMILES: CC(CCNC(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)c1ccc(cc1C)C)C1CCCC1)C
• InChI: InChI=1S/C29H40N4O3/c1-20(2)11-12-30-28(35)24-18-33(23-7-5-6-8-23)19-25(27(24)34)29(36)32-15-13-31(14-16-32)26-10-9-21(3)17-22(26)4/h9-10,17-20,23H,5-8,11-16H2,1-4H3,(H,30,35)
• InChIKey: MNLVVCHEHKGAMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.415525
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.6041026
• LogD (pH = 7.4): 4.618939
• Log P: 4.619131
• 摩尔折射率: 144.8606 cm^3
• 极化性: 54.627045 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -8.48
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 6