2-{4-[(4-fluorophenyl)methyl]-1-(2-phenylethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 629587
• 分子式: C21H27FN2O
• 平均质量: 342.4502832
• 单一同位素质量: 342.21074171
• SMILES: N1(C(CN(Cc2ccc(F)cc2)CC1)CCO)CCc1ccccc1
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H27FN2O/c22-20-8-6-19(7-9-20)16-23-13-14-24(21(17-23)11-15-25)12-10-18-4-2-1-3-5-18/h1-9,21,25H,10-17H2
• InChIKey: BQTFWTWZSICKCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-fluorophenyl)methyl]-1-(2-phenylethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(4-fluorophenyl)methyl]-1-(2-phenylethyl)piperazin-2-yl}ethanol
• 别名: 2-[4-(4-fluorobenzyl)-1-(2-phenylethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.39986303
• LogD (pH = 7.4): 2.1336377
• Log P: 3.3472233
• 摩尔折射率: 101.0627 cm^3
• 极化性: 39.015163 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.23
• LOG S: -2.41
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7