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

• ChemBase编号: 465832
• 分子式: C21H26FNO2
• 平均质量: 343.4350432
• 单一同位素质量: 343.1947573
• SMILES: N1(Cc2cc(c(cc2)O)OC)CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: COc1cc(ccc1O)CN1CCCC(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C21H26FNO2/c1-25-21-13-18(8-11-20(21)24)15-23-12-2-3-17(14-23)5-4-16-6-9-19(22)10-7-16/h6-11,13,17,24H,2-5,12,14-15H2,1H3
• InChIKey: QCTMUAQSPBXDES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.033698
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7039521
• LogD (pH = 7.4): 3.349432
• Log P: 4.5088916
• 摩尔折射率: 99.1718 cm^3
• 极化性: 38.143753 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: 4.24
• LOG S: -4.32
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6