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

• ChemBase编号: 422148
• 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)N(CC(C)C)C)C(=O)N1CCN(c2c(cc(cc2)C)C)CC1
• Canonical SMILES: CC(CN(C(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)c1ccc(cc1C)C)C1CCCC1)C)C
• InChI: InChI=1S/C29H40N4O3/c1-20(2)17-30(5)28(35)24-18-33(23-8-6-7-9-23)19-25(27(24)34)29(36)32-14-12-31(13-15-32)26-11-10-21(3)16-22(26)4/h10-11,16,18-20,23H,6-9,12-15,17H2,1-5H3
• InChIKey: SEKYYXSVVQQWBW-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-methyl-N-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-5-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-N-methyl-N-(2-methylpropyl)-4-oxopyridine-3-carboxamide
• 别名: 1-cyclopentyl-5-{[4-(2,4-dimethylphenyl)-1-piperazinyl]carbonyl}-N-isobutyl-N-methyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.461163
• LogD (pH = 7.4): 4.476
• Log P: 4.4761925
• 摩尔折射率: 145.0793 cm^3
• 极化性: 54.627045 Å^3
• 极化表面积: 64.17 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: 0
• Log P: 1.21
• LOG S: -6.99
• 极化表面积: 65.86 Å^2
• 可自由旋转的化学键: 5