3-{[3,5-bis(trifluoromethyl)phenyl]methyl}piperazin-2-one

• ChemBase编号: 802559
• 分子式: C13H12F6N2O
• 平均质量: 326.2375992
• 单一同位素质量: 326.08538233
• SMILES: C1(=O)C(NCCN1)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: FC(c1cc(CC2NCCNC2=O)cc(c1)C(F)(F)F)(F)F
• InChI: InChI=1S/C13H12F6N2O/c14-12(15,16)8-3-7(4-9(6-8)13(17,18)19)5-10-11(22)21-2-1-20-10/h3-4,6,10,20H,1-2,5H2,(H,21,22)
• InChIKey: MJEYPLAGQWTCAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3,5-bis(trifluoromethyl)phenyl]methyl}piperazin-2-one
• IUPAC传统名: 3-{[3,5-bis(trifluoromethyl)phenyl]methyl}piperazin-2-one
• 别名: 3-(3,5-BIS-TRIFLUOROMETHYL-BENZYL)-PIPERAZIN-2-ONE

理论计算性质

• Acid pKa: 10.901309
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.2514825
• LogD (pH = 7.4): 2.4049065
• Log P: 2.511101
• 摩尔折射率: 66.5882 cm^3
• 极化性: 24.184614 Å^3
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%