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

• ChemBase编号: 802556
• 分子式: C12H10F6N2O
• 平均质量: 312.2110192
• 单一同位素质量: 312.06973227
• SMILES: C1(=O)C(NCCN1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: FC(c1cc(cc(c1)C(F)(F)F)C1NCCNC1=O)(F)F
• InChI: InChI=1S/C12H10F6N2O/c13-11(14,15)7-3-6(4-8(5-7)12(16,17)18)9-10(21)20-2-1-19-9/h3-5,9,19H,1-2H2,(H,20,21)
• InChIKey: SCPDGPKQQKKMSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• Acid pKa: 10.665882
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.5121819
• LogD (pH = 7.4): 2.190135
• Log P: 2.2224398
• 摩尔折射率: 61.8332 cm^3
• 极化性: 22.416622 Å^3
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%