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

• ChemBase编号: 658899
• 分子式: C22H29FN2O3
• 平均质量: 388.4756632
• 单一同位素质量: 388.21622102
• SMILES: N1(C(CN(Cc2c(c(OC)ccc2)OC)CC1)CCO)Cc1ccc(F)cc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C22H29FN2O3/c1-27-21-5-3-4-18(22(21)28-2)15-24-11-12-25(20(16-24)10-13-26)14-17-6-8-19(23)9-7-17/h3-9,20,26H,10-16H2,1-2H3
• InChIKey: HMPUARZYOLUQQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2,3-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2,3-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-(2,3-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): 0.5615438
• LogD (pH = 7.4): 2.2671247
• Log P: 2.7432194
• 摩尔折射率: 109.2341 cm^3
• 极化性: 42.28078 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: -1.53
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6