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

• ChemBase编号: 783610
• 分子式: C27H35FN4O3
• 平均质量: 482.5902032
• 单一同位素质量: 482.26931922
• SMILES: c1(c(=O)c(C(=O)NC2CCCC2)cn(c1)CCC(C)C)C(=O)N1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: CC(CCn1cc(C(=O)N2CCN(CC2)c2ccccc2F)c(=O)c(c1)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C27H35FN4O3/c1-19(2)11-12-30-17-21(26(34)29-20-7-3-4-8-20)25(33)22(18-30)27(35)32-15-13-31(14-16-32)24-10-6-5-9-23(24)28/h5-6,9-10,17-20H,3-4,7-8,11-16H2,1-2H3,(H,29,34)
• InChIKey: SBWOPVCDGBNCFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.242619
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7349894
• LogD (pH = 7.4): 3.7349904
• Log P: 3.7349904
• 摩尔折射率: 134.9946 cm^3
• 极化性: 50.78005 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: 3
• 质子供体: 1
• Log P: 1.68
• LOG S: -7.34
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 6