1-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase编号: 770790
• 分子式: C17H22F3NO2
• 平均质量: 329.3572896
• 单一同位素质量: 329.16026361
• SMILES: N1(C(=O)Cc2c(C(F)(F)F)cccc2)CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: O=C(N1CC[C@](C(C1)(C)C)(C)O)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H22F3NO2/c1-15(2)11-21(9-8-16(15,3)23)14(22)10-12-6-4-5-7-13(12)17(18,19)20/h4-7,23H,8-11H2,1-3H3/t16-/m0/s1
• InChIKey: RDEKOZFIHHHQLC-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
• 别名: (4S*)-3,3,4-trimethyl-1-{[2-(trifluoromethyl)phenyl]acetyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.503912
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6995633
• LogD (pH = 7.4): 2.6995635
• Log P: 2.6995635
• 摩尔折射率: 82.0767 cm^3
• 极化性: 30.911438 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.22
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3