(Z)-N'-hydroxy-2-(4-methylpiperazin-1-yl)ethenimidamide

• ChemBase编号: 308696
• 分子式: C7H16N4O
• 平均质量: 172.22814
• 单一同位素质量: 172.13241115
• SMILES: C(=N\O)(/CN1CCN(CC1)C)\N
• Canonical SMILES: O/N=C(/CN1CCN(CC1)C)\N
• InChI: InChI=1S/C7H16N4O/c1-10-2-4-11(5-3-10)6-7(8)9-12/h12H,2-6H2,1H3,(H2,8,9)
• InChIKey: OCKWQPYGAAJALM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (Z)-N'-hydroxy-2-(4-methylpiperazin-1-yl)ethenimidamide
• IUPAC传统名: (Z)-N'-hydroxy-2-(4-methylpiperazin-1-yl)ethenimidamide
• 别名: (1Z)-N'-hydroxy-2-(4-methyl-1-piperazinyl)ethanimidamide

登记号

• CAS号: 650579-66-1
• MDL号: MFCD09934025

理论计算性质

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3642523
• LogD (pH = 7.4): -1.6449612
• Log P: -1.2250239
• 摩尔折射率: 47.8888 cm^3
• 极化性: 18.51303 Å^3
• 极化表面积: 65.09 Å^2