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

• ChemBase编号: 535728
• 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)CCCc1ccccc1)C(=O)NC)C(=O)N1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: CNC(=O)c1cn(CCCc2ccccc2)cc(c1=O)C(=O)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C27H29FN4O3/c1-29-26(34)23-18-30(13-5-8-20-6-3-2-4-7-20)19-24(25(23)33)27(35)32-16-14-31(15-17-32)22-11-9-21(28)10-12-22/h2-4,6-7,9-12,18-19H,5,8,13-17H2,1H3,(H,29,34)
• InChIKey: GUNMLYMVEBAMPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.342006
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2261362
• LogD (pH = 7.4): 3.2270617
• Log P: 3.2270734
• 摩尔折射率: 134.1278 cm^3
• 极化性: 49.9672 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: 1.15
• LOG S: -7.9
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 7