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

• ChemBase编号: 666132
• 分子式: C26H33FN4O3
• 平均质量: 468.5636232
• 单一同位素质量: 468.25366916
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCC(C)C)C(=O)N1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: CC(CNC(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)c1ccccc1F)C1CCCC1)C
• InChI: InChI=1S/C26H33FN4O3/c1-18(2)15-28-25(33)20-16-31(19-7-3-4-8-19)17-21(24(20)32)26(34)30-13-11-29(12-14-30)23-10-6-5-9-22(23)27/h5-6,9-10,16-19H,3-4,7-8,11-15H2,1-2H3,(H,28,33)
• InChIKey: GKMGLCFCGWPGOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.31507
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3683743
• LogD (pH = 7.4): 3.3683755
• Log P: 3.3683755
• 摩尔折射率: 130.3166 cm^3
• 极化性: 48.944218 Å^3
• 极化表面积: 72.96 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: 1
• Log P: 1.15
• LOG S: -6.9
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 5