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

• ChemBase编号: 388321
• 分子式: C23H29F3N2O3
• 平均质量: 438.4831696
• 单一同位素质量: 438.21302746
• SMILES: N1(C(CN(Cc2cc(C(F)(F)F)ccc2)CC1)CCO)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H29F3N2O3/c1-30-21-11-18(12-22(13-21)31-2)15-28-8-7-27(16-20(28)6-9-29)14-17-4-3-5-19(10-17)23(24,25)26/h3-5,10-13,20,29H,6-9,14-16H2,1-2H3
• InChIKey: YITPRGIYJDMQFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl}ethanol
• 别名: 2-{1-(3,5-dimethoxybenzyl)-4-[3-(trifluoromethyl)benzyl]-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): 1.3846433
• LogD (pH = 7.4): 3.0615942
• Log P: 3.4783661
• 摩尔折射率: 114.9914 cm^3
• 极化性: 43.611404 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.67
• LOG S: -2.3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6