2-(5-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)pyrazine

• ChemBase编号: 419336
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: c1(nc(on1)CN1C(c2ncccc2)CCCC1)c1nccnc1
• Canonical SMILES: c1ccc(nc1)C1CCCCN1Cc1onc(n1)c1nccnc1
• InChI: InChI=1S/C17H18N6O/c1-3-7-19-13(5-1)15-6-2-4-10-23(15)12-16-21-17(22-24-16)14-11-18-8-9-20-14/h1,3,5,7-9,11,15H,2,4,6,10,12H2
• InChIKey: KULPTDGYSKYGCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)pyrazine
• IUPAC传统名: 2-(5-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)pyrazine
• 别名: 2-(5-{[2-(2-pyridinyl)-1-piperidinyl]methyl}-1,2,4-oxadiazol-3-yl)pyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0823522
• LogD (pH = 7.4): 1.7663454
• Log P: 1.7881304
• 摩尔折射率: 99.0899 cm^3
• 极化性: 34.4828 Å^3
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.71
• LOG S: -1.68
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 4