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

• ChemBase编号: 696134
• 分子式: C16H20F3NO2
• 平均质量: 315.3307096
• 单一同位素质量: 315.14461355
• SMILES: N1(C(=O)Cc2c(C(F)(F)F)cccc2)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: O=C(N1CC[C@]([C@@H](C1)C)(C)O)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H20F3NO2/c1-11-10-20(8-7-15(11,2)22)14(21)9-12-5-3-4-6-13(12)16(17,18)19/h3-6,11,22H,7-10H2,1-2H3/t11-,15+/m1/s1
• InChIKey: QAGNGLYUAPGTJN-ABAIWWIYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.716386
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2072117
• LogD (pH = 7.4): 2.207212
• Log P: 2.207212
• 摩尔折射率: 77.7338 cm^3
• 极化性: 29.093597 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: 2.53
• LOG S: -3.66
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3