(2R)-1-[(3R,5S)-3,5-bis(hydroxymethyl)piperidin-1-yl]-2-hydroxy-2-(naphthalen-2-yl)ethan-1-one

• ChemBase编号: 775605
• 分子式: C19H23NO4
• 平均质量: 329.39022
• 单一同位素质量: 329.16270822
• SMILES: N1(C(=O)[C@@H](c2cc3c(cc2)cccc3)O)C[C@@H](C[C@@H](C1)CO)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CO)CN(C1)C(=O)[C@@H](c1ccc2c(c1)cccc2)O
• InChI: InChI=1S/C19H23NO4/c21-11-13-7-14(12-22)10-20(9-13)19(24)18(23)17-6-5-15-3-1-2-4-16(15)8-17/h1-6,8,13-14,18,21-23H,7,9-12H2/t13-,14+,18-/m1/s1
• InChIKey: OPOXTQNCFQYODO-QWQRMKEZSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-1-[(3R,5S)-3,5-bis(hydroxymethyl)piperidin-1-yl]-2-hydroxy-2-(naphthalen-2-yl)ethan-1-one
• IUPAC传统名: (2R)-1-[(3R,5S)-3,5-bis(hydroxymethyl)piperidin-1-yl]-2-hydroxy-2-(naphthalen-2-yl)ethanone
• 别名: (1R)-2-[(3R,5S)-3,5-bis(hydroxymethyl)piperidin-1-yl]-1-(2-naphthyl)-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 12.408616
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.31578988
• LogD (pH = 7.4): 0.31578568
• Log P: 0.31578994
• 摩尔折射率: 91.5146 cm^3
• 极化性: 36.731983 Å^3
• 极化表面积: 81.0 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: 4
• 质子供体: 3
• Log P: 0.62
• LOG S: -2.13
• 极化表面积: 81.0 Å^2
• 可自由旋转的化学键: 4