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

• ChemBase编号: 783776
• 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(CCc2c(F)cccc2)CCC1
• Canonical SMILES: COc1cc(ccc1O)CN1CCCC(C1)CCc1ccccc1F
• InChI: InChI=1S/C21H26FNO2/c1-25-21-13-17(9-11-20(21)24)15-23-12-4-5-16(14-23)8-10-18-6-2-3-7-19(18)22/h2-3,6-7,9,11,13,16,24H,4-5,8,10,12,14-15H2,1H3
• InChIKey: GPHGBPPHTHSNGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.009997
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7759324
• LogD (pH = 7.4): 3.4626875
• Log P: 4.5612664
• 摩尔折射率: 99.1718 cm^3
• 极化性: 38.14552 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