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

• ChemBase编号: 217807
• 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)CN1C(C(=O)O)CCCC1
• Canonical SMILES: OCc1cc(=O)c(c(o1)CN1CCCCC1C(=O)O)O
• InChI: InChI=1S/C13H17NO6/c15-7-8-5-10(16)12(17)11(20-8)6-14-4-2-1-3-9(14)13(18)19/h5,9,15,17H,1-4,6-7H2,(H,18,19)
• InChIKey: MLJPMOLVGCPNJH-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-2-carboxylic acid
• IUPAC传统名: 1-{[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl}piperidine-2-carboxylic acid

登记号

• PubChem SID: 164273717
• PubChem CID: 16407802

理论计算性质

• Acid pKa: 1.300522
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.7494843
• LogD (pH = 7.4): -3.0495303
• Log P: -2.744088
• 摩尔折射率: 72.3272 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