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

• ChemBase编号: 788079
• 分子式: C21H25F2NO2
• 平均质量: 361.4255064
• 单一同位素质量: 361.18533549
• SMILES: c1(CCC2CN(Cc3cc(c(cc3)O)OC)CCC2)c(F)cccc1F
• Canonical SMILES: COc1cc(ccc1O)CN1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C21H25F2NO2/c1-26-21-12-16(8-10-20(21)25)14-24-11-3-4-15(13-24)7-9-17-18(22)5-2-6-19(17)23/h2,5-6,8,10,12,15,25H,3-4,7,9,11,13-14H2,1H3
• InChIKey: ZZPODXSRTODJKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.952143
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0146596
• LogD (pH = 7.4): 3.741817
• Log P: 4.7794685
• 摩尔折射率: 99.3882 cm^3
• 极化性: 37.81825 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: 4.33
• LOG S: -4.53
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6