5-(piperidin-4-yl)-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 278056
• 分子式: C8H12N4O2
• 平均质量: 196.20648
• 单一同位素质量: 196.09602564
• SMILES: c1(nc(on1)C1CCNCC1)C(=O)N
• Canonical SMILES: NC(=O)c1noc(n1)C1CCNCC1
• InChI: InChI=1S/C8H12N4O2/c9-6(13)7-11-8(14-12-7)5-1-3-10-4-2-5/h5,10H,1-4H2,(H2,9,13)
• InChIKey: NCUCFYOWXBVYPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(piperidin-4-yl)-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-(piperidin-4-yl)-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-(piperidin-4-yl)-1,2,4-oxadiazole-3-carboxamide

登记号

• MDL号: MFCD19982493
• PubChem SID: 164333966
• PubChem CID: 54594816

理论计算性质

• Acid pKa: 12.281681
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.818322
• LogD (pH = 7.4): -2.7939217
• Log P: -0.5060729
• 摩尔折射率: 50.2857 cm^3
• 极化性: 18.332558 Å^3
• 极化表面积: 94.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.926

产品相关信息

• 纯度: 95%