1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2,2-dimethylpropan-1-one

• ChemBase编号: 788971
• 分子式: C17H22F3NO2
• 平均质量: 329.3572896
• 单一同位素质量: 329.16026361
• SMILES: C(=O)(N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H22F3NO2/c1-15(2,3)14(22)21-9-7-16(23,8-10-21)12-5-4-6-13(11-12)17(18,19)20/h4-6,11,23H,7-10H2,1-3H3
• InChIKey: LMKAUBSBGXLIIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2,2-dimethylpropan-1-one
• IUPAC传统名: 1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2,2-dimethylpropan-1-one
• 别名: 1-(2,2-dimethylpropanoyl)-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.929986
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0607493
• LogD (pH = 7.4): 3.06075
• Log P: 3.0607502
• 摩尔折射率: 82.1619 cm^3
• 极化性: 30.908094 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: 2.79
• LOG S: -3.98
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3