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

• ChemBase编号: 716904
• 分子式: C19H17F4NO2
• 平均质量: 367.3373928
• 单一同位素质量: 367.11954167
• SMILES: C(=O)(c1c(F)cccc1)N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O
• Canonical SMILES: Fc1ccccc1C(=O)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H17F4NO2/c20-16-7-2-1-6-15(16)17(25)24-10-8-18(26,9-11-24)13-4-3-5-14(12-13)19(21,22)23/h1-7,12,26H,8-11H2
• InChIKey: BZIAFOLBEFCZEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorobenzoyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-(2-fluorobenzoyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-(2-fluorobenzoyl)-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): 3.25809
• LogD (pH = 7.4): 3.25809
• Log P: 3.25809
• 摩尔折射率: 89.3464 cm^3
• 极化性: 32.68001 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: 1.98
• LOG S: -3.57
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3