2-hydroxy-1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(4-methoxyphenyl)ethan-1-one

• ChemBase编号: 626256
• 分子式: C15H21NO5
• 平均质量: 295.33094
• 单一同位素质量: 295.14197278
• SMILES: C(=O)(N1CCC(CC1)(O)CO)C(c1ccc(cc1)OC)O
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)C(c1ccc(cc1)OC)O
• InChI: InChI=1S/C15H21NO5/c1-21-12-4-2-11(3-5-12)13(18)14(19)16-8-6-15(20,10-17)7-9-16/h2-5,13,17-18,20H,6-10H2,1H3
• InChIKey: CWVPIBQIZFAKKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(4-methoxyphenyl)ethan-1-one
• IUPAC传统名: 2-hydroxy-1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
• 别名: 1-[hydroxy(4-methoxyphenyl)acetyl]-4-(hydroxymethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.439184
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0696999
• LogD (pH = 7.4): -1.0697038
• Log P: -1.0696998
• 摩尔折射率: 76.6888 cm^3
• 极化性: 29.965448 Å^3
• 极化表面积: 90.23 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: 5
• 质子供体: 3
• Log P: -0.39
• LOG S: -1.02
• 极化表面积: 90.23 Å^2
• 可自由旋转的化学键: 4