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

• ChemBase编号: 656037
• 分子式: C28H37FN4O3
• 平均质量: 496.6167832
• 单一同位素质量: 496.28496928
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC(C)(C)C)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)c1cn(cc(c1=O)C(=O)NC(C)(C)C)C1CCCCC1
• InChI: InChI=1S/C28H37FN4O3/c1-28(2,3)30-26(35)23-18-33(22-10-5-4-6-11-22)19-24(25(23)34)27(36)32-14-12-31(13-15-32)17-20-8-7-9-21(29)16-20/h7-9,16,18-19,22H,4-6,10-15,17H2,1-3H3,(H,30,35)
• InChIKey: UATJBOZNNHEZDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.204287
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0747368
• LogD (pH = 7.4): 3.4483325
• Log P: 3.4559536
• 摩尔折射率: 139.0931 cm^3
• 极化性: 52.99101 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: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -6.03
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 6