3-hydroxy-6-methyl-2-(piperidin-1-ylmethyl)-4H-pyran-4-one

• ChemBase编号: 225108
• 分子式: C12H17NO3
• 平均质量: 223.26828
• 单一同位素质量: 223.12084341
• SMILES: c1(c(c(=O)cc(o1)C)O)CN1CCCCC1
• Canonical SMILES: Oc1c(=O)cc(oc1CN1CCCCC1)C
• InChI: InChI=1S/C12H17NO3/c1-9-7-10(14)12(15)11(16-9)8-13-5-3-2-4-6-13/h7,15H,2-6,8H2,1H3
• InChIKey: CUBQYAUDOIVNDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-6-methyl-2-(piperidin-1-ylmethyl)-4H-pyran-4-one
• IUPAC传统名: 3-hydroxy-6-methyl-2-(piperidin-1-ylmethyl)pyran-4-one

登记号

• PubChem SID: 164281018
• PubChem CID: 56723680

理论计算性质

• Acid pKa: 9.5121355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.19042118
• LogD (pH = 7.4): 1.1239187
• Log P: 1.2607033
• 摩尔折射率: 64.9536 cm^3
• 极化性: 23.811085 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds