N'-hydroxy-1-methyl-4-(4-methylpiperidin-1-yl)piperidine-4-carboximidamide

• ChemBase编号: 239967
• 分子式: C13H26N4O
• 平均质量: 254.37174
• 单一同位素质量: 254.21066147
• SMILES: C1(N2CCC(CC2)C)(/C(=N/O)/N)CCN(CC1)C
• Canonical SMILES: O/N=C(/C1(CCN(CC1)C)N1CCC(CC1)C)\N
• InChI: InChI=1S/C13H26N4O/c1-11-3-7-17(8-4-11)13(12(14)15-18)5-9-16(2)10-6-13/h11,18H,3-10H2,1-2H3,(H2,14,15)
• InChIKey: GVLVJHZJACKWSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-hydroxy-1-methyl-4-(4-methylpiperidin-1-yl)piperidine-4-carboximidamide
• IUPAC传统名: N'-hydroxy-1-methyl-4-(4-methylpiperidin-1-yl)piperidine-4-carboximidamide
• 别名: N'-hydroxy-1-methyl-4-(4-methylpiperidin-1-yl)piperidine-4-carboximidamide

登记号

• MDL号: MFCD09959873
• PubChem SID: 164295877
• PubChem CID: 71627623

理论计算性质

• Acid pKa: 10.858826
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.707224
• LogD (pH = 7.4): -2.3208315
• Log P: -0.08788187
• 摩尔折射率: 74.0202 cm^3
• 极化性: 28.82356 Å^3
• 极化表面积: 65.09 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): 0.964

产品相关信息

• 纯度: 95%