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

• ChemBase编号: 582311
• 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(c(ccc2)C)C)CC1
• Canonical SMILES: CC(CN(C(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)c1cccc(c1C)C)C1CCCC1)C)C
• InChI: InChI=1S/C29H40N4O3/c1-20(2)17-30(5)28(35)24-18-33(23-10-6-7-11-23)19-25(27(24)34)29(36)32-15-13-31(14-16-32)26-12-8-9-21(3)22(26)4/h8-9,12,18-20,23H,6-7,10-11,13-17H2,1-5H3
• InChIKey: DIXYRZSERRCFMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 1.16
• LOG S: -6.45
• 极化表面积: 65.86 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.4678745
• LogD (pH = 7.4): 4.4760866
• Log P: 4.4761925
• 摩尔折射率: 145.0793 cm^3
• 极化性: 54.62777 Å^3
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 6