(3S,4S)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-methylpiperidine-3,4-diol

• ChemBase编号: 486362
• 分子式: C14H19F2NO3
• 平均质量: 287.3023664
• 单一同位素质量: 287.13329991
• SMILES: c1(c(c(ccc1OC)F)F)CN1C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: COc1ccc(c(c1CN1CC[C@]([C@H](C1)O)(C)O)F)F
• InChI: InChI=1S/C14H19F2NO3/c1-14(19)5-6-17(8-12(14)18)7-9-11(20-2)4-3-10(15)13(9)16/h3-4,12,18-19H,5-8H2,1-2H3/t12-,14-/m0/s1
• InChIKey: CQJIRISVSFKZTO-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-methylpiperidine-3,4-diol
• 别名: (3S*,4S*)-1-(2,3-difluoro-6-methoxybenzyl)-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.47973
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.012640136
• LogD (pH = 7.4): 0.9105865
• Log P: 0.9507168
• 摩尔折射率: 70.9563 cm^3
• 极化性: 27.2142 Å^3
• 极化表面积: 52.93 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: 4
• 质子供体: 2
• Log P: 0.97
• LOG S: -1.12
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 3