(3R)-3-[3-(trifluoromethyl)phenyl]piperazin-2-one

• ChemBase编号: 808277
• 分子式: C11H11F3N2O
• 平均质量: 244.2130496
• 单一同位素质量: 244.08234764
• SMILES: C1(=O)[C@H](NCCN1)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: O=C1NCCN[C@@H]1c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C11H11F3N2O/c12-11(13,14)8-3-1-2-7(6-8)9-10(17)16-5-4-15-9/h1-3,6,9,15H,4-5H2,(H,16,17)/t9-/m1/s1
• InChIKey: CTQKNHVLNAVTOM-SECBINFHSA-N

名称和登记号

名称

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

理论计算性质

• Acid pKa: 12.112716
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.49183998
• LogD (pH = 7.4): 1.3115633
• Log P: 1.3445913
• 摩尔折射率: 55.8595 cm^3
• 极化性: 20.861973 Å^3
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%