2-(piperidine-1-carbonyl)-6-(2,4,6-trimethylphenyl)pyrazine

• ChemBase编号: 717500
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: c1(nc(c2c(cc(cc2C)C)C)cnc1)C(=O)N1CCCCC1
• Canonical SMILES: Cc1cc(C)c(c(c1)C)c1cncc(n1)C(=O)N1CCCCC1
• InChI: InChI=1S/C19H23N3O/c1-13-9-14(2)18(15(3)10-13)16-11-20-12-17(21-16)19(23)22-7-5-4-6-8-22/h9-12H,4-8H2,1-3H3
• InChIKey: NWCGQRCSQQUIJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(piperidine-1-carbonyl)-6-(2,4,6-trimethylphenyl)pyrazine
• IUPAC传统名: 2-(piperidine-1-carbonyl)-6-(2,4,6-trimethylphenyl)pyrazine
• 别名: 2-mesityl-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): 3.6454494
• LogD (pH = 7.4): 3.6454496
• Log P: 3.6454496
• 摩尔折射率: 92.2738 cm^3
• 极化性: 36.11942 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: 3.36
• LOG S: -4.33
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2