(3S,4R)-1-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-4-methylpiperidine-3,4-diol

• ChemBase编号: 651436
• 分子式: C14H17F4NO2
• 平均质量: 307.2838928
• 单一同位素质量: 307.11954167
• SMILES: C(c1c(CN2C[C@@H]([C@@](CC2)(O)C)O)cc(cc1)F)(F)(F)F
• Canonical SMILES: Fc1ccc(c(c1)CN1CC[C@@]([C@H](C1)O)(C)O)C(F)(F)F
• InChI: InChI=1S/C14H17F4NO2/c1-13(21)4-5-19(8-12(13)20)7-9-6-10(15)2-3-11(9)14(16,17)18/h2-3,6,12,20-21H,4-5,7-8H2,1H3/t12-,13+/m0/s1
• InChIKey: WYDXBSJBHOYIOL-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4R)-1-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-4-methylpiperidine-3,4-diol
• 别名: (3S*,4R*)-1-[5-fluoro-2-(trifluoromethyl)benzyl]-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.479733
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5602077
• LogD (pH = 7.4): 1.7534713
• Log P: 1.8435346
• 摩尔折射率: 70.2504 cm^3
• 极化性: 26.182652 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.65
• LOG S: -1.84
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 3