5-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-N-methyl-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 646103
• 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)CCc1ccccc1)C(=O)NC)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: CNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)N1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C27H29FN4O3/c1-29-26(34)23-18-31(11-10-20-6-3-2-4-7-20)19-24(25(23)33)27(35)32-14-12-30(13-15-32)17-21-8-5-9-22(28)16-21/h2-9,16,18-19H,10-15,17H2,1H3,(H,29,34)
• InChIKey: JRFUMPOHHFLSJY-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-(2-phenylethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-N-methyl-4-oxo-1-(2-phenylethyl)pyridine-3-carboxamide
• 别名: 5-{[4-(3-fluorobenzyl)-1-piperazinyl]carbonyl}-N-methyl-4-oxo-1-(2-phenylethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.366921
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.234641
• LogD (pH = 7.4): 2.6082368
• Log P: 2.6158576
• 摩尔折射率: 133.6409 cm^3
• 极化性: 50.34264 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: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -5.22
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 7