N-tert-butyl-1-cyclohexyl-5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 434248
• 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)C1CCCCC1)C(=O)NC(C)(C)C)C(=O)N1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC(C)(C)C)C1CCCCC1)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C27H35FN4O3/c1-27(2,3)29-25(34)20-17-32(19-9-5-4-6-10-19)18-21(24(20)33)26(35)31-15-13-30(14-16-31)23-12-8-7-11-22(23)28/h7-8,11-12,17-19H,4-6,9-10,13-16H2,1-3H3,(H,29,34)
• InChIKey: ZFWXEAXUQXCYIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.164937
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6225996
• LogD (pH = 7.4): 3.6226006
• Log P: 3.6226006
• 摩尔折射率: 134.979 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.49
• LOG S: -7.28
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 5