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

• ChemBase编号: 586906
• 分子式: C19H17F4NO2
• 平均质量: 367.3373928
• 单一同位素质量: 367.11954167
• SMILES: C(=O)(N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H17F4NO2/c20-16-6-1-3-13(11-16)17(25)24-9-7-18(26,8-10-24)14-4-2-5-15(12-14)19(21,22)23/h1-6,11-12,26H,7-10H2
• InChIKey: NOJFXMCVOKFYOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluorobenzoyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-(3-fluorobenzoyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-(3-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: 32.678658 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: 2.6
• LOG S: -4.1
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3