2-(2-fluoro-5-methoxyphenyl)-6-(piperidine-1-carbonyl)pyrazine

• ChemBase编号: 390509
• 分子式: C17H18FN3O2
• 平均质量: 315.3421232
• 单一同位素质量: 315.13830505
• SMILES: c1(nc(c2c(ccc(c2)OC)F)cnc1)C(=O)N1CCCCC1
• Canonical SMILES: COc1ccc(c(c1)c1cncc(n1)C(=O)N1CCCCC1)F
• InChI: InChI=1S/C17H18FN3O2/c1-23-12-5-6-14(18)13(9-12)15-10-19-11-16(20-15)17(22)21-7-3-2-4-8-21/h5-6,9-11H,2-4,7-8H2,1H3
• InChIKey: GXUFSWMBVMMICV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluoro-5-methoxyphenyl)-6-(piperidine-1-carbonyl)pyrazine
• IUPAC传统名: 2-(2-fluoro-5-methoxyphenyl)-6-(piperidine-1-carbonyl)pyrazine
• 别名: 2-(2-fluoro-5-methoxyphenyl)-6-(piperidin-1-ylcarbonyl)pyrazine

理论计算性质

Provided by Chembridge

• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.49

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0902162
• LogD (pH = 7.4): 2.0902162
• Log P: 2.0902162
• 摩尔折射率: 83.8298 cm^3
• 极化性: 32.99231 Å^3
• 极化表面积: 55.32 Å^2