3-hydroxy-6-(hydroxymethyl)-2-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}-4H-pyran-4-one

• ChemBase编号: 218349
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: c1(c(c(=O)cc(o1)CO)O)CN1C(c2cnccc2)CCCC1
• Canonical SMILES: OCc1cc(=O)c(c(o1)CN1CCCCC1c1cccnc1)O
• InChI: InChI=1S/C17H20N2O4/c20-11-13-8-15(21)17(22)16(23-13)10-19-7-2-1-5-14(19)12-4-3-6-18-9-12/h3-4,6,8-9,14,20,22H,1-2,5,7,10-11H2
• InChIKey: QEWDBSYNKIMLOR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274259
• PubChem CID: 16408319

理论计算性质

• Acid pKa: 9.065704
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.011569588
• LogD (pH = 7.4): 0.74084574
• Log P: 0.7803611
• 摩尔折射率: 88.6232 cm^3
• 极化性: 33.131977 Å^3
• 极化表面积: 82.89 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