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

• ChemBase编号: 392648
• 分子式: C28H31FN4O3
• 平均质量: 490.5691432
• 单一同位素质量: 490.23801909
• SMILES: c1(c(=O)c(cn(c1)CCCc1ccccc1)C(=O)NC)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: CNC(=O)c1cn(CCCc2ccccc2)cc(c1=O)C(=O)N1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C28H31FN4O3/c1-30-27(35)24-19-32(12-6-10-21-7-3-2-4-8-21)20-25(26(24)34)28(36)33-15-13-31(14-16-33)18-22-9-5-11-23(29)17-22/h2-5,7-9,11,17,19-20H,6,10,12-16,18H2,1H3,(H,30,35)
• InChIKey: YWSSDMSHOZGSJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.338412
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6792097
• LogD (pH = 7.4): 3.0528054
• Log P: 3.0604262
• 摩尔折射率: 138.2419 cm^3
• 极化性: 52.18175 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -5.69
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 8