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

• ChemBase编号: 224914
• 分子式: C15H21NO6
• 平均质量: 311.33034
• 单一同位素质量: 311.1368874
• SMILES: c1(c(c(=O)cc(o1)CO)O)CN1CCC(CC(=O)OC)CC1
• Canonical SMILES: COC(=O)CC1CCN(CC1)Cc1oc(CO)cc(=O)c1O
• InChI: InChI=1S/C15H21NO6/c1-21-14(19)6-10-2-4-16(5-3-10)8-13-15(20)12(18)7-11(9-17)22-13/h7,10,17,20H,2-6,8-9H2,1H3
• InChIKey: ILHILIMMVKIQMI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280824
• PubChem CID: 52905457

理论计算性质

• Acid pKa: 9.083144
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3911012
• LogD (pH = 7.4): -0.31249833
• Log P: -0.22896658
• 摩尔折射率: 82.0814 cm^3
• 极化性: 30.805302 Å^3
• 极化表面积: 96.3 Å^2
• 可自由旋转的化学键: 6
• 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