2-{[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl}-5-methoxy-4H-pyran-4-one

• ChemBase编号: 595448
• 分子式: C13H19NO5
• 平均质量: 269.29366
• 单一同位素质量: 269.12632271
• SMILES: c1c(=O)c(coc1CN1CCC(CC1)(O)CO)OC
• Canonical SMILES: OCC1(O)CCN(CC1)Cc1occ(c(=O)c1)OC
• InChI: InChI=1S/C13H19NO5/c1-18-12-8-19-10(6-11(12)16)7-14-4-2-13(17,9-15)3-5-14/h6,8,15,17H,2-5,7,9H2,1H3
• InChIKey: OSNFINFFWRCRHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl}-5-methoxy-4H-pyran-4-one
• IUPAC传统名: 2-{[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl}-5-methoxypyran-4-one
• 别名: 2-{[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl}-5-methoxy-4H-pyran-4-one

理论计算性质

JChem

• Acid pKa: 13.807689
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0386136
• LogD (pH = 7.4): -1.1647197
• Log P: -1.1271819
• 摩尔折射率: 71.6499 cm^3
• 极化性: 27.020937 Å^3
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.11
• LOG S: 0.57
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 4