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

• ChemBase编号: 446907
• 分子式: C22H29FN2O3
• 平均质量: 388.4756632
• 单一同位素质量: 388.21622102
• SMILES: N1(C(CN(Cc2c(cc(cc2)OC)OC)CC1)CCO)Cc1ccc(F)cc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)Cc1ccc(cc1OC)OC
• InChI: InChI=1S/C22H29FN2O3/c1-27-21-8-5-18(22(13-21)28-2)15-24-10-11-25(20(16-24)9-12-26)14-17-3-6-19(23)7-4-17/h3-8,13,20,26H,9-12,14-16H2,1-2H3
• InChIKey: UJYZNKCNCSRQJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5603458
• LogD (pH = 7.4): 2.2662768
• Log P: 2.7432194
• 摩尔折射率: 109.2341 cm^3
• 极化性: 42.27925 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.93
• LOG S: -1.67
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6