1-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-2-(2-hydroxyphenyl)ethan-1-one

• ChemBase编号: 650533
• 分子式: C21H24FNO2
• 平均质量: 341.4191632
• 单一同位素质量: 341.17910723
• SMILES: N1(C(=O)Cc2c(O)cccc2)CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1F)Cc1ccccc1O
• InChI: InChI=1S/C21H24FNO2/c22-19-9-3-1-7-17(19)12-11-16-6-5-13-23(15-16)21(25)14-18-8-2-4-10-20(18)24/h1-4,7-10,16,24H,5-6,11-15H2
• InChIKey: QUPHFAJFISWMDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-2-(2-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-2-(2-hydroxyphenyl)ethanone
• 别名: 2-(2-{3-[2-(2-fluorophenyl)ethyl]-1-piperidinyl}-2-oxoethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.286105
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3287497
• LogD (pH = 7.4): 4.3232455
• Log P: 4.3288207
• 摩尔折射率: 97.0891 cm^3
• 极化性: 37.152554 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.23
• LOG S: -4.72
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5