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

• ChemBase编号: 403266
• 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(Cc2ccc(cc2)O)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)Cc1ccc(cc1)O
• InChI: InChI=1S/C20H25FN2O2/c21-20-4-2-1-3-17(20)14-23-11-10-22(15-18(23)9-12-24)13-16-5-7-19(25)8-6-16/h1-8,18,24-25H,9-15H2
• InChIKey: JPHGAGROYYVGLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.50034
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.41953936
• LogD (pH = 7.4): 2.159637
• Log P: 2.6029754
• 摩尔折射率: 98.2886 cm^3
• 极化性: 37.845104 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: -0.89
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 6