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

• ChemBase编号: 621290
• 分子式: C28H38N4O4
• 平均质量: 494.62572
• 单一同位素质量: 494.28930572
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCCC(C)C)C(=O)N1CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C(=O)c1cn(cc(c1=O)C(=O)NCCC(C)C)C1CCCC1
• InChI: InChI=1S/C28H38N4O4/c1-20(2)12-13-29-27(34)24-18-32(21-6-4-5-7-21)19-25(26(24)33)28(35)31-16-14-30(15-17-31)22-8-10-23(36-3)11-9-22/h8-11,18-21H,4-7,12-17H2,1-3H3,(H,29,34)
• InChIKey: BJNIFWDHBFPWII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.41242
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4214506
• LogD (pH = 7.4): 3.434449
• Log P: 3.4346173
• 摩尔折射率: 141.2414 cm^3
• 极化性: 53.623234 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -7.01
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 6