(2R,4S)-4-hydroxy-1-[2-(trifluoromethoxy)benzenesulfonyl]piperidine-2-carboxylic acid

• ChemBase编号: 644955
• 分子式: C13H14F3NO6S
• 平均质量: 369.3135696
• 单一同位素质量: 369.04939283
• SMILES: S(=O)(=O)(N1[C@@H](C(=O)O)C[C@H](CC1)O)c1c(OC(F)(F)F)cccc1
• Canonical SMILES: O[C@H]1CCN([C@H](C1)C(=O)O)S(=O)(=O)c1ccccc1OC(F)(F)F
• InChI: InChI=1S/C13H14F3NO6S/c14-13(15,16)23-10-3-1-2-4-11(10)24(21,22)17-6-5-8(18)7-9(17)12(19)20/h1-4,8-9,18H,5-7H2,(H,19,20)/t8-,9+/m0/s1
• InChIKey: MECFGHZEVDZCJB-DTWKUNHWSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S)-4-hydroxy-1-[2-(trifluoromethoxy)benzenesulfonyl]piperidine-2-carboxylic acid
• IUPAC传统名: (2R,4S)-4-hydroxy-1-[2-(trifluoromethoxy)benzenesulfonyl]piperidine-2-carboxylic acid
• 别名: (2R*,4S*)-4-hydroxy-1-{[2-(trifluoromethoxy)phenyl]sulfonyl}piperidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2180066
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.79462177
• LogD (pH = 7.4): -1.9764816
• Log P: 1.4657395
• 摩尔折射率: 70.6338 cm^3
• 极化性: 29.348083 Å^3
• 极化表面积: 104.14 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: 6
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.26
• 极化表面积: 104.14 Å^2
• 可自由旋转的化学键: 3