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

• ChemBase编号: 384585
• 分子式: C17H22F3NO3S
• 平均质量: 377.4216896
• 单一同位素质量: 377.12724923
• SMILES: C(c1cc(C2(CCN(C(=O)C(CCSC)O)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: CSCCC(C(=O)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)O
• InChI: InChI=1S/C17H22F3NO3S/c1-25-10-5-14(22)15(23)21-8-6-16(24,7-9-21)12-3-2-4-13(11-12)17(18,19)20/h2-4,11,14,22,24H,5-10H2,1H3
• InChIKey: HINXJKZDKNJKRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.078783
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6641582
• LogD (pH = 7.4): 1.6641574
• Log P: 1.6641582
• 摩尔折射率: 91.7443 cm^3
• 极化性: 34.65721 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.81
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6