(Z)-N'-hydroxy-3-(piperidin-1-ylmethyl)benzene-1-carboximidamide

• ChemBase编号: 264414
• 分子式: C13H19N3O
• 平均质量: 233.30946
• 单一同位素质量: 233.15281224
• SMILES: C(=N\O)(/c1cc(CN2CCCCC2)ccc1)\N
• Canonical SMILES: O/N=C(/c1cccc(c1)CN1CCCCC1)\N
• InChI: InChI=1S/C13H19N3O/c14-13(15-17)12-6-4-5-11(9-12)10-16-7-2-1-3-8-16/h4-6,9,17H,1-3,7-8,10H2,(H2,14,15)
• InChIKey: CDJQJMWMMWSOCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (Z)-N'-hydroxy-3-(piperidin-1-ylmethyl)benzene-1-carboximidamide
• IUPAC传统名: (Z)-N'-hydroxy-3-(piperidin-1-ylmethyl)benzene-1-carboximidamide
• 别名: N'-hydroxy-3-(piperidin-1-ylmethyl)benzene-1-carboximidamide

登记号

• MDL号: MFCD09936978
• PubChem SID: 164320324
• PubChem CID: 24698176

理论计算性质

• Acid pKa: 10.033998
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4842421
• LogD (pH = 7.4): 0.27993345
• Log P: 1.4068623
• 摩尔折射率: 69.7649 cm^3
• 极化性: 26.552935 Å^3
• 极化表面积: 61.85 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

• 熔点: 153 - 155°C
• 疏水性(logP): 2.051

产品相关信息

• 纯度: 95%