2-(2-butoxy-4-fluorophenyl)-6-(piperidine-1-carbonyl)pyrazine

• ChemBase编号: 823552
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: c1(nc(c2c(cc(cc2)F)OCCCC)cnc1)C(=O)N1CCCCC1
• Canonical SMILES: CCCCOc1cc(F)ccc1c1cncc(n1)C(=O)N1CCCCC1
• InChI: InChI=1S/C20H24FN3O2/c1-2-3-11-26-19-12-15(21)7-8-16(19)17-13-22-14-18(23-17)20(25)24-9-5-4-6-10-24/h7-8,12-14H,2-6,9-11H2,1H3
• InChIKey: NHGFJENIQBYIRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-butoxy-4-fluorophenyl)-6-(piperidine-1-carbonyl)pyrazine
• IUPAC传统名: 2-(2-butoxy-4-fluorophenyl)-6-(piperidine-1-carbonyl)pyrazine
• 别名: 2-(2-butoxy-4-fluorophenyl)-6-(piperidin-1-ylcarbonyl)pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4141152
• LogD (pH = 7.4): 3.4141152
• Log P: 3.4141152
• 摩尔折射率: 97.7034 cm^3
• 极化性: 38.504036 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 3.22
• LOG S: -4.56
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6