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

• ChemBase编号: 574873
• 分子式: C27H35FN4O3
• 平均质量: 482.5902032
• 单一同位素质量: 482.26931922
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCCC(C)C)C(=O)N1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: CC(CCNC(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)c1ccc(cc1)F)C1CCCC1)C
• InChI: InChI=1S/C27H35FN4O3/c1-19(2)11-12-29-26(34)23-17-32(21-5-3-4-6-21)18-24(25(23)33)27(35)31-15-13-30(14-16-31)22-9-7-20(28)8-10-22/h7-10,17-19,21H,3-6,11-16H2,1-2H3,(H,29,34)
• InChIKey: IRVAMJUKZUUXKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.40462
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7340531
• LogD (pH = 7.4): 3.7349787
• Log P: 3.7349904
• 摩尔折射率: 134.9946 cm^3
• 极化性: 50.778774 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: 2.13
• LOG S: -8.42
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 6