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

• ChemBase编号: 400602
• 分子式: C22H28F2N2O3
• 平均质量: 406.4661264
• 单一同位素质量: 406.20679921
• SMILES: N1(C(CN(Cc2c(ccc(c2)F)F)CC1)CCO)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)Cc1cc(F)ccc1F
• InChI: InChI=1S/C22H28F2N2O3/c1-28-20-9-16(10-21(12-20)29-2)13-26-7-6-25(15-19(26)5-8-27)14-17-11-18(23)3-4-22(17)24/h3-4,9-12,19,27H,5-8,13-15H2,1-2H3
• InChIKey: JOLXTLBZSPFKPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2,5-difluorophenyl)methyl]-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2,5-difluorophenyl)methyl]-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-(2,5-difluorobenzyl)-1-(3,5-dimethoxybenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• 摩尔折射率: 109.4505 cm^3
• 极化性: 41.96637 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
• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0079187
• LogD (pH = 7.4): 2.5936296
• Log P: 2.8859215

Provided by Chembridge

• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 4.07
• LOG S: -1.99