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

• ChemBase编号: 245849
• 分子式: C21H25F3N2O
• 平均质量: 378.4312096
• 单一同位素质量: 378.19189809
• SMILES: C(c1ccc(CN2CCN(CC(Cc3ccccc3)O)CC2)cc1)(F)(F)F
• Canonical SMILES: OC(Cc1ccccc1)CN1CCN(CC1)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C21H25F3N2O/c22-21(23,24)19-8-6-18(7-9-19)15-25-10-12-26(13-11-25)16-20(27)14-17-4-2-1-3-5-17/h1-9,20,27H,10-16H2
• InChIKey: SMNIMGQUBCGGSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-3-(4-{[4-(trifluoromethyl)phenyl]methyl}piperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-phenyl-3-(4-{[4-(trifluoromethyl)phenyl]methyl}piperazin-1-yl)propan-2-ol
• 别名: 1-phenyl-3-(4-{[4-(trifluoromethyl)phenyl]methyl}piperazin-1-yl)propan-2-ol

登记号

• MDL号: MFCD23144163
• PubChem SID: 164301759
• PubChem CID: 71757813

理论计算性质

• Acid pKa: 14.779603
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3175666
• LogD (pH = 7.4): 3.0905585
• Log P: 4.02241
• 摩尔折射率: 101.9546 cm^3
• 极化性: 38.450855 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.635

产品相关信息

• 纯度: 95%