2-{4-[(2,6-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 541550
• 分子式: C22H29FN2O3
• 平均质量: 388.4756632
• 单一同位素质量: 388.21622102
• SMILES: c1(CN2CC(N(Cc3ccc(F)cc3)CC2)CCO)c(OC)cccc1OC
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)Cc1c(OC)cccc1OC
• InChI: InChI=1S/C22H29FN2O3/c1-27-21-4-3-5-22(28-2)20(21)16-24-11-12-25(19(15-24)10-13-26)14-17-6-8-18(23)9-7-17/h3-9,19,26H,10-16H2,1-2H3
• InChIKey: MPHSOXDOPBOFID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2,6-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2,6-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-(2,6-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): 0.66761845
• LogD (pH = 7.4): 2.3380778
• Log P: 2.7432194
• 摩尔折射率: 109.2341 cm^3
• 极化性: 42.279495 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: -1.91
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6