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

• ChemBase编号: 808438
• 分子式: C12H13F3N2O
• 平均质量: 258.2396296
• 单一同位素质量: 258.09799771
• SMILES: C1(=O)C(NCCN1)Cc1cc(ccc1)C(F)(F)F
• Canonical SMILES: O=C1NCCNC1Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H13F3N2O/c13-12(14,15)9-3-1-2-8(6-9)7-10-11(18)17-5-4-16-10/h1-3,6,10,16H,4-5,7H2,(H,17,18)
• InChIKey: YBZBBKSKHDJWRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• Acid pKa: 12.344894
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.30741292
• LogD (pH = 7.4): 1.5329628
• Log P: 1.6332524
• 摩尔折射率: 60.6145 cm^3
• 极化性: 22.671553 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%