N-(butan-2-yl)-1-cyclopentyl-5-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 393651
• 分子式: C28H38N4O3
• 平均质量: 478.62632
• 单一同位素质量: 478.2943911
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NC(CC)C)C(=O)N1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: CCC(NC(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)Cc1cccc(c1)C)C1CCCC1)C
• InChI: InChI=1S/C28H38N4O3/c1-4-21(3)29-27(34)24-18-32(23-10-5-6-11-23)19-25(26(24)33)28(35)31-14-12-30(13-15-31)17-22-9-7-8-20(2)16-22/h7-9,16,18-19,21,23H,4-6,10-15,17H2,1-3H3,(H,29,34)
• InChIKey: PLHNAYKOWPZTGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-1-cyclopentyl-5-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-5-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}-4-oxo-N-(sec-butyl)pyridine-3-carboxamide
• 别名: N-(sec-butyl)-1-cyclopentyl-5-{[4-(3-methylbenzyl)-1-piperazinyl]carbonyl}-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.256801
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6097856
• LogD (pH = 7.4): 3.575667
• Log P: 3.6240501
• 摩尔折射率: 139.2027 cm^3
• 极化性: 53.246464 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: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -5.76
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 6