1-(2-methylbenzoyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 423373
• 分子式: C20H20F3NO2
• 平均质量: 363.3735096
• 单一同位素质量: 363.14461355
• SMILES: C(=O)(N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1C(=O)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H20F3NO2/c1-14-5-2-3-8-17(14)18(25)24-11-9-19(26,10-12-24)15-6-4-7-16(13-15)20(21,22)23/h2-8,13,26H,9-12H2,1H3
• InChIKey: BCSLGLMVKLGZDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylbenzoyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-(2-methylbenzoyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-(2-methylbenzoyl)-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.929955
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6288095
• LogD (pH = 7.4): 3.6288095
• Log P: 3.6288095
• 摩尔折射率: 94.1712 cm^3
• 极化性: 34.637463 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: 2.81
• LOG S: -4.25
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3