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

• ChemBase编号: 376498
• 分子式: C27H29FN4O3
• 平均质量: 476.5425632
• 单一同位素质量: 476.22236903
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCc1ccccc1)C(=O)N1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NCc1ccccc1)C(C)C)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C27H29FN4O3/c1-19(2)32-17-21(26(34)29-16-20-8-4-3-5-9-20)25(33)22(18-32)27(35)31-14-12-30(13-15-31)24-11-7-6-10-23(24)28/h3-11,17-19H,12-16H2,1-2H3,(H,29,34)
• InChIKey: OUDGEBONTYJEJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.080062
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2672257
• LogD (pH = 7.4): 3.2672265
• Log P: 3.2672265
• 摩尔折射率: 133.9392 cm^3
• 极化性: 50.040565 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: 3
• 质子供体: 1
• Log P: 1.03
• LOG S: -6.91
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 5