(3R,4R)-4-(2-methoxyethyl)-3-methyl-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-ol

• ChemBase编号: 641814
• 分子式: C17H24F3NO2
• 平均质量: 331.3731696
• 单一同位素质量: 331.17591367
• SMILES: C(c1cc(CN2C[C@H]([C@@](CC2)(CCOC)O)C)ccc1)(F)(F)F
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H24F3NO2/c1-13-11-21(8-6-16(13,22)7-9-23-2)12-14-4-3-5-15(10-14)17(18,19)20/h3-5,10,13,22H,6-9,11-12H2,1-2H3/t13-,16-/m1/s1
• InChIKey: OXIPJHAWXZAXAS-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-ol
• IUPAC传统名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-ol
• 别名: (3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-[3-(trifluoromethyl)benzyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.405619
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2075831
• LogD (pH = 7.4): 1.9477289
• Log P: 2.526627
• 摩尔折射率: 84.5136 cm^3
• 极化性: 31.878347 Å^3
• 极化表面积: 32.7 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: 1.98
• LOG S: -2.3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6