2-(5-chloro-2-methoxypyridin-4-yl)-6-(piperidine-1-carbonyl)pyrazine

• ChemBase编号: 784998
• 分子式: C16H17ClN4O2
• 平均质量: 332.78478
• 单一同位素质量: 332.10400348
• SMILES: c1(nc(c2c(cnc(c2)OC)Cl)cnc1)C(=O)N1CCCCC1
• Canonical SMILES: COc1ncc(c(c1)c1cncc(n1)C(=O)N1CCCCC1)Cl
• InChI: InChI=1S/C16H17ClN4O2/c1-23-15-7-11(12(17)8-19-15)13-9-18-10-14(20-13)16(22)21-5-3-2-4-6-21/h7-10H,2-6H2,1H3
• InChIKey: VNTFAPTTWHZIOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-chloro-2-methoxypyridin-4-yl)-6-(piperidine-1-carbonyl)pyrazine
• IUPAC传统名: 2-(5-chloro-2-methoxypyridin-4-yl)-6-(piperidine-1-carbonyl)pyrazine
• 别名: 2-(5-chloro-2-methoxypyridin-4-yl)-6-(piperidin-1-ylcarbonyl)pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9283423
• LogD (pH = 7.4): 1.928344
• Log P: 1.928344
• 摩尔折射率: 86.5748 cm^3
• 极化性: 34.340805 Å^3
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.21
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 3