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

• ChemBase编号: 784670
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: n1c(noc1C)C1CCN(Cc2c3c(non3)ccc2)CC1
• Canonical SMILES: Cc1onc(n1)C1CCN(CC1)Cc1cccc2c1non2
• InChI: InChI=1S/C15H17N5O2/c1-10-16-15(19-21-10)11-5-7-20(8-6-11)9-12-3-2-4-13-14(12)18-22-17-13/h2-4,11H,5-9H2,1H3
• InChIKey: JLRSITJCUUMXJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.45913002
• LogD (pH = 7.4): 1.3310354
• Log P: 2.1852078
• 摩尔折射率: 82.1549 cm^3
• 极化性: 31.214823 Å^3
• 极化表面积: 81.08 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: 7
• 质子供体: 0
• Log P: 1.27
• LOG S: -1.46
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 3