3-hydroxy-6-(hydroxymethyl)-2-[(4-hydroxypiperidin-1-yl)methyl]-4H-pyran-4-one

• ChemBase编号: 224969
• 分子式: C12H17NO5
• 平均质量: 255.26708
• 单一同位素质量: 255.11067265
• SMILES: c1(c(c(=O)cc(o1)CO)O)CN1CCC(CC1)O
• Canonical SMILES: OCc1cc(=O)c(c(o1)CN1CCC(CC1)O)O
• InChI: InChI=1S/C12H17NO5/c14-7-9-5-10(16)12(17)11(18-9)6-13-3-1-8(15)2-4-13/h5,8,14-15,17H,1-4,6-7H2
• InChIKey: MGOHFTGHPPNTSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-6-(hydroxymethyl)-2-[(4-hydroxypiperidin-1-yl)methyl]-4H-pyran-4-one
• IUPAC传统名: 3-hydroxy-6-(hydroxymethyl)-2-[(4-hydroxypiperidin-1-yl)methyl]pyran-4-one

登记号

• PubChem SID: 164280879
• PubChem CID: 52905524

理论计算性质

• Acid pKa: 9.1923485
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.1191814
• LogD (pH = 7.4): -1.3557596
• Log P: -1.3185132
• 摩尔折射率: 68.0796 cm^3
• 极化性: 25.124044 Å^3
• 极化表面积: 90.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds