2-{1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-2,5-dimethylphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 748754
• 分子式: C23H31FN2O2
• 平均质量: 386.5028432
• 单一同位素质量: 386.23695646
• SMILES: N1(C(CN(Cc2cc(c(cc2C)OC)C)CC1)CCO)Cc1ccc(F)cc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)Cc1cc(C)c(cc1C)OC
• InChI: InChI=1S/C23H31FN2O2/c1-17-13-23(28-3)18(2)12-20(17)15-25-9-10-26(22(16-25)8-11-27)14-19-4-6-21(24)7-5-19/h4-7,12-13,22,27H,8-11,14-16H2,1-3H3
• InChIKey: CXRANQXOAXZKCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-2,5-dimethylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-2,5-dimethylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[1-(4-fluorobenzyl)-4-(4-methoxy-2,5-dimethylbenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2338941
• LogD (pH = 7.4): 3.0073855
• Log P: 3.9277334
• 摩尔折射率: 112.8533 cm^3
• 极化性: 43.288837 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 4.79
• LOG S: -2.94
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6