4-{2-[4-(trifluoromethyl)piperidin-1-yl]acetyl}-1H-pyrrole-2-carbaldehyde

• ChemBase编号: 44490
• 分子式: C13H15F3N2O2
• 平均质量: 288.2656096
• 单一同位素质量: 288.10856239
• SMILES: C1C(CCN(C1)CC(=O)c1cc([nH]c1)C=O)C(F)(F)F
• Canonical SMILES: O=Cc1[nH]cc(c1)C(=O)CN1CCC(CC1)C(F)(F)F
• InChI: InChI=1S/C13H15F3N2O2/c14-13(15,16)10-1-3-18(4-2-10)7-12(20)9-5-11(8-19)17-6-9/h5-6,8,10,17H,1-4,7H2
• InChIKey: MNSUSUVIFGCERK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[4-(trifluoromethyl)piperidin-1-yl]acetyl}-1H-pyrrole-2-carbaldehyde
• IUPAC传统名: 4-{2-[4-(trifluoromethyl)piperidin-1-yl]acetyl}-1H-pyrrole-2-carbaldehyde
• 别名: 4-{[4-(Trifluoromethyl)piperidin-1-yl]acetyl}-1H-pyrrole-2-carboxaldehyde; 4-{2-[4-(Trifluoromethyl)piperidino]acetyl}-1H-pyrrole-2-carbaldehyde

登记号

• MDL号: MFCD09864685
• PubChem SID: 162049253
• PubChem CID: 42544305

理论计算性质

• Acid pKa: 10.854743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3158065
• LogD (pH = 7.4): 1.5454328
• Log P: 1.549459
• 摩尔折射率: 68.6586 cm^3
• 极化性: 24.909315 Å^3
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 142 - 144 °C; 142-144°C

安全信息

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

产品相关信息

• 纯度: >95%