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

• ChemBase编号: 855302
• 分子式: C22H27F3N2O2
• 平均质量: 408.4571896
• 单一同位素质量: 408.20246277
• SMILES: N1(C(CN(Cc2c(C(F)(F)F)cccc2)CC1)CCO)Cc1cc(OC)ccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C22H27F3N2O2/c1-29-20-7-4-5-17(13-20)14-27-11-10-26(16-19(27)9-12-28)15-18-6-2-3-8-21(18)22(23,24)25/h2-8,13,19,28H,9-12,14-16H2,1H3
• InChIKey: ULUVJZNPTKQODW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-methoxyphenyl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3-methoxyphenyl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl}ethanol
• 别名: 2-{1-(3-methoxybenzyl)-4-[2-(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): 1.281354
• LogD (pH = 7.4): 3.0287123
• Log P: 3.6360373
• 摩尔折射率: 108.5282 cm^3
• 极化性: 41.06575 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: -2.34
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6