(E)-N'-hydroxy-2-(2-methylpiperidin-1-yl)ethenimidamide

• ChemBase编号: 259582
• 分子式: C8H17N3O
• 平均质量: 171.24008
• 单一同位素质量: 171.13716218
• SMILES: N1(C/C(=N\O)/N)C(C)CCCC1
• Canonical SMILES: O/N=C(\CN1CCCCC1C)/N
• InChI: InChI=1S/C8H17N3O/c1-7-4-2-3-5-11(7)6-8(9)10-12/h7,12H,2-6H2,1H3,(H2,9,10)
• InChIKey: GVZDABQVSXRGAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (E)-N'-hydroxy-2-(2-methylpiperidin-1-yl)ethenimidamide
• IUPAC传统名: (E)-N'-hydroxy-2-(2-methylpiperidin-1-yl)ethenimidamide
• 别名: N'-hydroxy-2-(2-methylpiperidin-1-yl)ethanimidamide

登记号

• MDL号: MFCD09936253
• PubChem SID: 164315492
• PubChem CID: 45791430

理论计算性质

• Acid pKa: 11.252589
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1742632
• LogD (pH = 7.4): -1.8361487
• Log P: 0.045536634
• 摩尔折射率: 48.3995 cm^3
• 极化性: 18.821404 Å^3
• 极化表面积: 61.85 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): 1.266

产品相关信息

• 纯度: 95%