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

• ChemBase编号: 513479
• 分子式: C21H26F2N2O2
• 平均质量: 376.4401464
• 单一同位素质量: 376.19623452
• SMILES: N1(C(CN(Cc2cc(cc(c2)F)F)CC1)CCO)Cc1cc(OC)ccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C21H26F2N2O2/c1-27-21-4-2-3-16(11-21)14-25-7-6-24(15-20(25)5-8-26)13-17-9-18(22)12-19(23)10-17/h2-4,9-12,20,26H,5-8,13-15H2,1H3
• InChIKey: XYLGRCOMCFYPRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.77518535
• LogD (pH = 7.4): 2.5040016
• Log P: 3.0435927
• 摩尔折射率: 102.9873 cm^3
• 极化性: 39.429714 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.98
• LOG S: -1.54
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6