1-{[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]methyl}piperidine-3-carboxylic acid

• ChemBase编号: 225006
• 分子式: C13H17NO6
• 平均质量: 283.27718
• 单一同位素质量: 283.10558727
• SMILES: c1(c(c(=O)cc(o1)CO)O)CN1CC(C(=O)O)CCC1
• Canonical SMILES: OCc1cc(=O)c(c(o1)CN1CCCC(C1)C(=O)O)O
• InChI: InChI=1S/C13H17NO6/c15-7-9-4-10(16)12(17)11(20-9)6-14-3-1-2-8(5-14)13(18)19/h4,8,15,17H,1-3,5-7H2,(H,18,19)
• InChIKey: DXZIAMYYDRDLLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]methyl}piperidine-3-carboxylic acid
• IUPAC传统名: 1-{[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl}piperidine-3-carboxylic acid

登记号

• PubChem SID: 164280916
• PubChem CID: 52994428

理论计算性质

• Acid pKa: 3.1649718
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.0339074
• LogD (pH = 7.4): -3.4715862
• Log P: -3.0290725
• 摩尔折射率: 72.5832 cm^3
• 极化性: 26.917238 Å^3
• 极化表面积: 107.3 Å^2
• 可自由旋转的化学键: 4
• 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