N-cycloheptyl-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 492148
• 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)C(C)C)C(=O)NC1CCCCCC1)C(=O)N1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: CC(n1cc(C(=O)N2CCN(CC2)c2ccc(cc2)F)c(=O)c(c1)C(=O)NC1CCCCCC1)C
• InChI: InChI=1S/C27H35FN4O3/c1-19(2)32-17-23(26(34)29-21-7-5-3-4-6-8-21)25(33)24(18-32)27(35)31-15-13-30(14-16-31)22-11-9-20(28)10-12-22/h9-12,17-19,21H,3-8,13-16H2,1-2H3,(H,29,34)
• InChIKey: DSISIJFHUZPQGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.285336
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.785655
• LogD (pH = 7.4): 3.7865808
• Log P: 3.7865927
• 摩尔折射率: 134.9418 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.1
• LOG S: -8.0
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 4