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

• ChemBase编号: 117703
• 分子式: C12H18N4O
• 平均质量: 234.29752
• 单一同位素质量: 234.14806122
• SMILES: N1(CCN(C/C(=N/O)/N)CC1)c1ccccc1
• Canonical SMILES: O/N=C(/CN1CCN(CC1)c1ccccc1)\N
• InChI: InChI=1S/C12H18N4O/c13-12(14-17)10-15-6-8-16(9-7-15)11-4-2-1-3-5-11/h1-5,17H,6-10H2,(H2,13,14)
• InChIKey: TZUXXQXVGHTXSL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09932797
• PubChem SID: 162102555
• PubChem CID: 24694324

理论计算性质

• Acid pKa: 10.919448
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4679989
• LogD (pH = 7.4): 0.2235334
• Log P: 0.6660964
• 摩尔折射率: 68.3873 cm^3
• 极化性: 25.8697 Å^3
• 极化表面积: 65.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 0.733
• 疏水性(logP): 1.009

产品相关信息

• 纯度: 95%; 95+%