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

• ChemBase编号: 521454
• 分子式: C16H17F6NO2
• 平均质量: 369.3020992
• 单一同位素质量: 369.11634811
• SMILES: C(c1cc(C2(CCN(C(=O)CCC(F)(F)F)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)CCC(F)(F)F
• InChI: InChI=1S/C16H17F6NO2/c17-15(18,19)5-4-13(24)23-8-6-14(25,7-9-23)11-2-1-3-12(10-11)16(20,21)22/h1-3,10,25H,4-9H2
• InChIKey: TXPSODMYFKFDGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 4,4,4-trifluoro-1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}butan-1-one
• 别名: 1-(4,4,4-trifluorobutanoyl)-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

Provided by Chembridge

• Log P: 2.75
• LOG S: -4.24
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 1

JChem

• 摩尔折射率: 78.4707 cm^3
• 极化性: 28.750269 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.929987
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5964797
• LogD (pH = 7.4): 2.5964797
• Log P: 2.5964797