2-(3-fluoro-5-methylphenyl)-6-(piperidine-1-carbonyl)pyrazine

• ChemBase编号: 517877
• 分子式: C17H18FN3O
• 平均质量: 299.3427232
• 单一同位素质量: 299.14339043
• SMILES: c1(C(=O)N2CCCCC2)nc(c2cc(cc(c2)C)F)cnc1
• Canonical SMILES: Cc1cc(F)cc(c1)c1cncc(n1)C(=O)N1CCCCC1
• InChI: InChI=1S/C17H18FN3O/c1-12-7-13(9-14(18)8-12)15-10-19-11-16(20-15)17(22)21-5-3-2-4-6-21/h7-11H,2-6H2,1H3
• InChIKey: XWDSXQMAQBNWCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluoro-5-methylphenyl)-6-(piperidine-1-carbonyl)pyrazine
• IUPAC传统名: 2-(3-fluoro-5-methylphenyl)-6-(piperidine-1-carbonyl)pyrazine
• 别名: 2-(3-fluoro-5-methylphenyl)-6-(piperidin-1-ylcarbonyl)pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7613087
• LogD (pH = 7.4): 2.761309
• Log P: 2.761309
• 摩尔折射率: 82.4078 cm^3
• 极化性: 32.221905 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.48
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2