1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 791972
• 分子式: C15H18F3NO2S
• 平均质量: 333.3691296
• 单一同位素质量: 333.10103448
• SMILES: C(c1cc(C2(CCN(C(=O)CSC)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: CSCC(=O)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H18F3NO2S/c1-22-10-13(20)19-7-5-14(21,6-8-19)11-3-2-4-12(9-11)15(16,17)18/h2-4,9,21H,5-8,10H2,1H3
• InChIKey: PWUVFSCJFKALTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-(methylsulfanyl)ethanone
• 别名: 1-[(methylthio)acetyl]-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.929986
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8747883
• LogD (pH = 7.4): 1.8747882
• Log P: 1.8747883
• 摩尔折射率: 80.9397 cm^3
• 极化性: 30.336138 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.52
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4