N'-hydroxy-1-methyl-4-[4-(4-methylpyridin-2-yl)piperazin-1-yl]piperidine-4-carboximidamide

• ChemBase编号: 239987
• 分子式: C17H28N6O
• 平均质量: 332.44382
• 单一同位素质量: 332.23245955
• SMILES: C1(N2CCN(c3nccc(c3)C)CC2)(/C(=N/O)/N)CCN(CC1)C
• Canonical SMILES: O/N=C(/C1(CCN(CC1)C)N1CCN(CC1)c1nccc(c1)C)\N
• InChI: InChI=1S/C17H28N6O/c1-14-3-6-19-15(13-14)22-9-11-23(12-10-22)17(16(18)20-24)4-7-21(2)8-5-17/h3,6,13,24H,4-5,7-12H2,1-2H3,(H2,18,20)
• InChIKey: SGAFYHBGRFBIRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-hydroxy-1-methyl-4-[4-(4-methylpyridin-2-yl)piperazin-1-yl]piperidine-4-carboximidamide
• IUPAC传统名: N'-hydroxy-1-methyl-4-[4-(4-methylpyridin-2-yl)piperazin-1-yl]piperidine-4-carboximidamide
• 别名: N'-hydroxy-1-methyl-4-[4-(4-methylpyridin-2-yl)piperazin-1-yl]piperidine-4-carboximidamide

登记号

• MDL号: MFCD09959884
• PubChem SID: 164295897
• PubChem CID: 46741289

理论计算性质

• Acid pKa: 10.259932
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.9430385
• LogD (pH = 7.4): -0.8729048
• Log P: 0.53182054
• 摩尔折射率: 97.076 cm^3
• 极化性: 36.74165 Å^3
• 极化表面积: 81.22 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

• 疏水性(logP): 1.06

产品相关信息

• 纯度: 95%