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

• ChemBase编号: 435289
• 分子式: C26H35FN4O3
• 平均质量: 470.5795032
• 单一同位素质量: 470.26931922
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCCC(C)C)C(=O)N1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: CC(Cn1cc(C(=O)N2CCN(CC2)c2ccc(cc2)F)c(=O)c(c1)C(=O)NCCC(C)C)C
• InChI: InChI=1S/C26H35FN4O3/c1-18(2)9-10-28-25(33)22-16-29(15-19(3)4)17-23(24(22)32)26(34)31-13-11-30(12-14-31)21-7-5-20(27)6-8-21/h5-8,16-19H,9-15H2,1-4H3,(H,28,33)
• InChIKey: BCBYWOYROFNGBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.451295
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6236544
• LogD (pH = 7.4): 3.62458
• Log P: 3.6245918
• 摩尔折射率: 132.3256 cm^3
• 极化性: 49.663414 Å^3
• 极化表面积: 72.96 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: 3
• 质子供体: 1
• Log P: 2.12
• LOG S: -7.63
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 6