N-[2-(4-fluorophenyl)ethyl]-1-methyl-2-oxo-N-(pyridin-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 678233
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: c1(c(=O)n(ccc1)C)C(=O)N(Cc1cnccc1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN(C(=O)c1cccn(c1=O)C)Cc1cccnc1
• InChI: InChI=1S/C21H20FN3O2/c1-24-12-3-5-19(20(24)26)21(27)25(15-17-4-2-11-23-14-17)13-10-16-6-8-18(22)9-7-16/h2-9,11-12,14H,10,13,15H2,1H3
• InChIKey: AXBUOPAPNAXVGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-1-methyl-2-oxo-N-(pyridin-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-1-methyl-2-oxo-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-1-methyl-2-oxo-N-(pyridin-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0585637
• LogD (pH = 7.4): 2.129818
• Log P: 2.1308274
• 摩尔折射率: 102.6716 cm^3
• 极化性: 38.30109 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 1.29
• LOG S: -1.67
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6