methyl (2R,4S)-4-hydroxy-1-[4-(trifluoromethyl)benzenesulfonyl]piperidine-2-carboxylate

• ChemBase编号: 676152
• 分子式: C14H16F3NO5S
• 平均质量: 367.3407496
• 单一同位素质量: 367.07012828
• SMILES: S(=O)(=O)(N1[C@@H](C(=O)OC)C[C@H](CC1)O)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1S(=O)(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C14H16F3NO5S/c1-23-13(20)12-8-10(19)6-7-18(12)24(21,22)11-4-2-9(3-5-11)14(15,16)17/h2-5,10,12,19H,6-8H2,1H3/t10-,12+/m0/s1
• InChIKey: NFQBUDGPJCYXPW-CMPLNLGQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.142982
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0583705
• LogD (pH = 7.4): 1.0583705
• Log P: 1.0583705
• 摩尔折射率: 78.3063 cm^3
• 极化性: 30.568592 Å^3
• 极化表面积: 83.91 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: 5
• 质子供体: 1
• Log P: 1.32
• LOG S: -3.0
• 极化表面积: 83.91 Å^2
• 可自由旋转的化学键: 3