2-{1-[(3-methoxyphenyl)methyl]-4-{[4-(trifluoromethyl)phenyl]methyl}piperazin-2-yl}ethan-1-ol

• ChemBase编号: 446148
• 分子式: C22H27F3N2O2
• 平均质量: 408.4571896
• 单一同位素质量: 408.20246277
• SMILES: N1(C(CN(Cc2ccc(C(F)(F)F)cc2)CC1)CCO)Cc1cc(OC)ccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C22H27F3N2O2/c1-29-21-4-2-3-18(13-21)15-27-11-10-26(16-20(27)9-12-28)14-17-5-7-19(8-6-17)22(23,24)25/h2-8,13,20,28H,9-12,14-16H2,1H3
• InChIKey: XOEVNSNSUCFBOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-methoxyphenyl)methyl]-4-{[4-(trifluoromethyl)phenyl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3-methoxyphenyl)methyl]-4-{[4-(trifluoromethyl)phenyl]methyl}piperazin-2-yl}ethanol
• 别名: 2-{1-(3-methoxybenzyl)-4-[4-(trifluoromethyl)benzyl]-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): 1.0263133
• LogD (pH = 7.4): 2.8007107
• Log P: 3.6360373
• 摩尔折射率: 108.5282 cm^3
• 极化性: 41.06574 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 4.58
• LOG S: -2.3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6