6-(2H11)cyclohexyl-1-hydroxy-4-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 164751
• 分子式: C12H17NO2
• 平均质量: 207.26888
• 单一同位素质量: 207.12592879
• SMILES: On1c(cc(cc1=O)C)C1CCCCC1
• Canonical SMILES: Cc1cc(C2CCCCC2)n(c(=O)c1)O
• InChI: InChI=1S/C12H17NO2/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10/h7-8,10,15H,2-6H2,1H3
• InChIKey: SCKYRAXSEDYPSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(^2H₁₁)cyclohexyl-1-hydroxy-4-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-(^2H₁₁)cyclohexyl-1-hydroxy-4-methylpyridin-2-one
• 别名: (6-Cyclohexyl-d11)-1-hydroxy-4-methyl-2(1H)-pyridinone; Ciclopirox-d11

登记号

• PubChem SID: 162258886
• PubChem CID: 71314863

理论计算性质

• Acid pKa: 6.8421407
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.197355
• LogD (pH = 7.4): 1.5591586
• Log P: 2.2165895
• 摩尔折射率: 60.9074 cm^3
• 极化性: 22.719618 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: White or Light-Yellow Powder
• 熔点: 144°C

详细说明

Toronto Research Chemicals - C432802

Broad spectrum antimycotic agent with some antibacterial activity.

参考文献

• Jue, S.G., et al.: Drugs, 29, 330 (1985)
• Starova, A., et al.: Expert Opin. Drug Saf., 4, 235 (1985)