methyl 2-(piperazin-1-yl)-4-(trifluoromethyl)pyridine-3-carboxylate

• ChemBase编号: 50983
• 分子式: C12H14F3N3O2
• 平均质量: 289.2536696
• 单一同位素质量: 289.10381136
• SMILES: c1(c(N2CCNCC2)nccc1C(F)(F)F)C(=O)OC
• Canonical SMILES: COC(=O)c1c(nccc1C(F)(F)F)N1CCNCC1
• InChI: InChI=1S/C12H14F3N3O2/c1-20-11(19)9-8(12(13,14)15)2-3-17-10(9)18-6-4-16-5-7-18/h2-3,16H,4-7H2,1H3
• InChIKey: OKNPNANNUFNWMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(piperazin-1-yl)-4-(trifluoromethyl)pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(piperazin-1-yl)-4-(trifluoromethyl)pyridine-3-carboxylate
• 别名: Methyl 2-piperazino-4-(trifluoromethyl)nicotinate; Methyl 2-(piperazin-1-yl)-4-(trifluoromethyl)pyridine-3-carboxylate; 3-(Methoxycarbonyl)-2-(piperazin-1-yl)-4-(trifluoromethyl)pyridine; 1-[3-(Methoxycarbonyl)-4-(trifluoromethyl)pyridin-2-yl]piperazine; Methyl 2-(piperazin-1-yl)-4-(trifluoromethyl)nicotinate

登记号

• MDL号: MFCD14584808
• PubChem SID: 162055746
• PubChem CID: 50853169

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1166555
• LogD (pH = 7.4): 0.48760962
• Log P: 1.8034719
• 摩尔折射率: 67.3976 cm^3
• 极化性: 24.428144 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 62 - 63 °C; 62-63°C

安全信息

• 保存注意事项: Harmful/Irritant; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%