2-{1-[(3,5-dimethoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 481878
• 分子式: C22H29FN2O3
• 平均质量: 388.4756632
• 单一同位素质量: 388.21622102
• SMILES: N1(C(CN(Cc2cc(F)ccc2)CC1)CCO)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)Cc1cccc(c1)F
• InChI: InChI=1S/C22H29FN2O3/c1-27-21-11-18(12-22(13-21)28-2)15-25-8-7-24(16-20(25)6-9-26)14-17-4-3-5-19(23)10-17/h3-5,10-13,20,26H,6-9,14-16H2,1-2H3
• InChIKey: DCSAOWGOFPZAEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[1-(3,5-dimethoxybenzyl)-4-(3-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): 0.5210636
• LogD (pH = 7.4): 2.2381446
• Log P: 2.7432194
• 摩尔折射率: 109.2341 cm^3
• 极化性: 42.279057 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: -1.29
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6