3-({4-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenol

• ChemBase编号: 423560
• 分子式: C20H25FN2O2
• 平均质量: 344.4231032
• 单一同位素质量: 344.19000627
• SMILES: N1(Cc2c(F)cccc2)C(CN(Cc2cc(O)ccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)Cc1cccc(c1)O
• InChI: InChI=1S/C20H25FN2O2/c21-20-7-2-1-5-17(20)14-23-10-9-22(15-18(23)8-11-24)13-16-4-3-6-19(25)12-16/h1-7,12,18,24-25H,8-11,13-15H2
• InChIKey: HFHLJYCBJLBHSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenol
• IUPAC传统名: 3-({4-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenol
• 别名: 3-{[4-(2-fluorobenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.426251
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.57539594
• LogD (pH = 7.4): 2.2757306
• Log P: 2.5928612
• 摩尔折射率: 98.2886 cm^3
• 极化性: 37.845135 Å^3
• 极化表面积: 46.94 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: 4
• 质子供体: 2
• Log P: 3.25
• LOG S: -0.88
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 6