2-{4-[(3,4-dimethoxyphenyl)methyl]-1-[(2-fluorophenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 365364
• 分子式: C22H29FN2O3
• 平均质量: 388.4756632
• 单一同位素质量: 388.21622102
• SMILES: N1(Cc2c(F)cccc2)C(CN(Cc2cc(c(cc2)OC)OC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C22H29FN2O3/c1-27-21-8-7-17(13-22(21)28-2)14-24-10-11-25(19(16-24)9-12-26)15-18-5-3-4-6-20(18)23/h3-8,13,19,26H,9-12,14-16H2,1-2H3
• InChIKey: VAVWJRHRWPVVEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3,4-dimethoxyphenyl)methyl]-1-[(2-fluorophenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3,4-dimethoxyphenyl)methyl]-1-[(2-fluorophenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-(3,4-dimethoxybenzyl)-1-(2-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): 0.60057026
• LogD (pH = 7.4): 2.294072
• Log P: 2.7432194
• 摩尔折射率: 109.2341 cm^3
• 极化性: 42.2804 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: 3.58
• LOG S: -0.76
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6