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

• ChemBase编号: 333973
• 分子式: C18H24F3NO3
• 平均质量: 359.3832696
• 单一同位素质量: 359.17082829
• SMILES: N1(C(=O)Cc2c(C(F)(F)F)cccc2)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H24F3NO3/c1-13-12-22(9-7-17(13,24)8-10-25-2)16(23)11-14-5-3-4-6-15(14)18(19,20)21/h3-6,13,24H,7-12H2,1-2H3/t13-,17-/m1/s1
• InChIKey: SFIVFXGOVGNXMO-CXAGYDPISA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
• 别名: (3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-{[2-(trifluoromethyl)phenyl]acetyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.403967
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8633881
• LogD (pH = 7.4): 1.8633882
• Log P: 1.8633882
• 摩尔折射率: 88.8941 cm^3
• 极化性: 33.484818 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 1.99
• LOG S: -3.52
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6