(2R,4S)-4-hydroxy-1-[2-(trifluoromethyl)benzoyl]piperidine-2-carboxylic acid

• ChemBase编号: 624397
• 分子式: C14H14F3NO4
• 平均质量: 317.2604696
• 单一同位素质量: 317.08749259
• SMILES: N1(C(=O)c2c(C(F)(F)F)cccc2)[C@@H](C(=O)O)C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN([C@H](C1)C(=O)O)C(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C14H14F3NO4/c15-14(16,17)10-4-2-1-3-9(10)12(20)18-6-5-8(19)7-11(18)13(21)22/h1-4,8,11,19H,5-7H2,(H,21,22)/t8-,11+/m0/s1
• InChIKey: WZSVTIFPZNLZRX-GZMMTYOYSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S)-4-hydroxy-1-[2-(trifluoromethyl)benzoyl]piperidine-2-carboxylic acid
• IUPAC传统名: (2R,4S)-4-hydroxy-1-[2-(trifluoromethyl)benzoyl]piperidine-2-carboxylic acid
• 别名: (2R*,4S*)-4-hydroxy-1-[2-(trifluoromethyl)benzoyl]piperidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6179292
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.72097814
• LogD (pH = 7.4): -2.1796145
• Log P: 1.1570859
• 摩尔折射率: 70.4577 cm^3
• 极化性: 26.011581 Å^3
• 极化表面积: 77.84 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: 0.65
• LOG S: -2.07
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 2