1-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-2-(5-fluoro-2-methylphenyl)ethan-1-one

• ChemBase编号: 817496
• 分子式: C14H18FNO3
• 平均质量: 267.2960232
• 单一同位素质量: 267.12707166
• SMILES: N1(C(=O)Cc2c(ccc(c2)F)C)C[C@@H]([C@H](CC1)O)O
• Canonical SMILES: O[C@H]1CCN(C[C@@H]1O)C(=O)Cc1cc(F)ccc1C
• InChI: InChI=1S/C14H18FNO3/c1-9-2-3-11(15)6-10(9)7-14(19)16-5-4-12(17)13(18)8-16/h2-3,6,12-13,17-18H,4-5,7-8H2,1H3/t12-,13-/m0/s1
• InChIKey: PJJVBBIWGQXURX-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-2-(5-fluoro-2-methylphenyl)ethan-1-one
• IUPAC传统名: 1-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-2-(5-fluoro-2-methylphenyl)ethanone
• 别名: (3S*,4S*)-1-[(5-fluoro-2-methylphenyl)acetyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.646369
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5352918
• LogD (pH = 7.4): 0.5352916
• Log P: 0.53529185
• 摩尔折射率: 69.0602 cm^3
• 极化性: 26.423714 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.72
• LOG S: -1.76
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 2