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

• ChemBase编号: 667478
• 分子式: C21H26FNO2
• 平均质量: 343.4350432
• 单一同位素质量: 343.1947573
• SMILES: c1(CN2CC(CCc3c(F)cccc3)CCC2)c(ccc(c1)O)OC
• Canonical SMILES: COc1ccc(cc1CN1CCCC(C1)CCc1ccccc1F)O
• InChI: InChI=1S/C21H26FNO2/c1-25-21-11-10-19(24)13-18(21)15-23-12-4-5-16(14-23)8-9-17-6-2-3-7-20(17)22/h2-3,6-7,10-11,13,16,24H,4-5,8-9,12,14-15H2,1H3
• InChIKey: FQWAYGGKTJDJMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.850297
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0885365
• LogD (pH = 7.4): 3.8562198
• Log P: 4.6878824
• 摩尔折射率: 99.1718 cm^3
• 极化性: 38.14332 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: 4.37
• LOG S: -3.85
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6