(E)-N'-hydroxy-6-(piperidin-1-yl)pyridine-3-carboximidamide

• ChemBase编号: 264121
• 分子式: C11H16N4O
• 平均质量: 220.27094
• 单一同位素质量: 220.13241115
• SMILES: c1(ncc(/C(=N\O)/N)cc1)N1CCCCC1
• Canonical SMILES: O/N=C(\c1ccc(nc1)N1CCCCC1)/N
• InChI: InChI=1S/C11H16N4O/c12-11(14-16)9-4-5-10(13-8-9)15-6-2-1-3-7-15/h4-5,8,16H,1-3,6-7H2,(H2,12,14)
• InChIKey: DUJFZVRBRGLFND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (E)-N'-hydroxy-6-(piperidin-1-yl)pyridine-3-carboximidamide
• IUPAC传统名: (E)-N'-hydroxy-6-(piperidin-1-yl)pyridine-3-carboximidamide
• 别名: N'-hydroxy-6-(piperidin-1-yl)pyridine-3-carboximidamide

登记号

• MDL号: MFCD09939229
• PubChem SID: 164320031
• PubChem CID: 28194076

理论计算性质

• Acid pKa: 12.129126
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1467065
• LogD (pH = 7.4): 1.2246304
• Log P: 1.2257277
• 摩尔折射率: 63.8074 cm^3
• 极化性: 23.437284 Å^3
• 极化表面积: 74.74 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

• 熔点: 165 - 167°C
• 疏水性(logP): 0.914

产品相关信息

• 纯度: 95%