(3S,4S)-4-methyl-1-{[2-(trifluoromethoxy)phenyl]methyl}piperidine-3,4-diol

• ChemBase编号: 833925
• 分子式: C14H18F3NO3
• 平均质量: 305.2928296
• 单一同位素质量: 305.1238781
• SMILES: C(Oc1c(CN2C[C@@H]([C@](CC2)(O)C)O)cccc1)(F)(F)F
• Canonical SMILES: O[C@H]1CN(CC[C@]1(C)O)Cc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C14H18F3NO3/c1-13(20)6-7-18(9-12(13)19)8-10-4-2-3-5-11(10)21-14(15,16)17/h2-5,12,19-20H,6-9H2,1H3/t12-,13-/m0/s1
• InChIKey: OZCVJESVVRCBLX-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-methyl-1-{[2-(trifluoromethoxy)phenyl]methyl}piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-4-methyl-1-{[2-(trifluoromethoxy)phenyl]methyl}piperidine-3,4-diol
• 别名: (3S*,4S*)-4-methyl-1-[2-(trifluoromethoxy)benzyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.479732
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9282993
• LogD (pH = 7.4): 2.155251
• Log P: 2.2540958
• 摩尔折射率: 67.1306 cm^3
• 极化性: 27.122192 Å^3
• 极化表面积: 52.93 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: 2
• Log P: 1.87
• LOG S: -2.02
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 4