3-({3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}methyl)-4-methoxyphenol

• ChemBase编号: 611580
• 分子式: C21H25F2NO2
• 平均质量: 361.4255064
• 单一同位素质量: 361.18533549
• SMILES: c1(CN2CC(CCc3c(F)cccc3F)CCC2)c(ccc(c1)O)OC
• Canonical SMILES: COc1ccc(cc1CN1CCCC(C1)CCc1c(F)cccc1F)O
• InChI: InChI=1S/C21H25F2NO2/c1-26-21-10-8-17(25)12-16(21)14-24-11-3-4-15(13-24)7-9-18-19(22)5-2-6-20(18)23/h2,5-6,8,10,12,15,25H,3-4,7,9,11,13-14H2,1H3
• InChIKey: JFZPWDDRDDXLAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}methyl)-4-methoxyphenol
• IUPAC传统名: 3-({3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}methyl)-4-methoxyphenol
• 别名: 3-({3-[2-(2,6-difluorophenyl)ethyl]-1-piperidinyl}methyl)-4-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.845121
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3532739
• LogD (pH = 7.4): 4.1253033
• Log P: 4.8535156
• 摩尔折射率: 99.3882 cm^3
• 极化性: 37.816105 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.46
• LOG S: -4.06
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6