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

• ChemBase编号: 340462
• 分子式: C20H24F2N2O
• 平均质量: 346.4141664
• 单一同位素质量: 346.18566984
• SMILES: N1(Cc2c(F)cccc2)C(CN(Cc2ccc(F)cc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H24F2N2O/c21-18-7-5-16(6-8-18)13-23-10-11-24(19(15-23)9-12-25)14-17-3-1-2-4-20(17)22/h1-8,19,25H,9-15H2
• InChIKey: WOBGDQDZWHLPSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0584307
• LogD (pH = 7.4): 2.7519796
• Log P: 3.201264
• 摩尔折射率: 96.5241 cm^3
• 极化性: 36.898834 Å^3
• 极化表面积: 26.71 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: 4.06
• LOG S: -1.41
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6