methyl 3-{[4-(trifluoromethyl)piperidin-1-yl]methyl}benzoate

• ChemBase编号: 44360
• 分子式: C15H18F3NO2
• 平均质量: 301.3041296
• 单一同位素质量: 301.12896348
• SMILES: C1(CCN(CC1)Cc1cc(ccc1)C(=O)OC)C(F)(F)F
• Canonical SMILES: COC(=O)c1cccc(c1)CN1CCC(CC1)C(F)(F)F
• InChI: InChI=1S/C15H18F3NO2/c1-21-14(20)12-4-2-3-11(9-12)10-19-7-5-13(6-8-19)15(16,17)18/h2-4,9,13H,5-8,10H2,1H3
• InChIKey: RYBPVJVFLQTAJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[4-(trifluoromethyl)piperidin-1-yl]methyl}benzoate
• IUPAC传统名: methyl 3-{[4-(trifluoromethyl)piperidin-1-yl]methyl}benzoate
• 别名: Methyl 3-{[4-(trifluoromethyl)piperidin-1-yl]methyl}benzoate; Methyl 3-{[4-(trifluoromethyl)piperidino]-methyl}benzenecarboxylate; methyl 3-{[4-(trifluoromethyl)piperidino]methyl}benzenecarboxylate

登记号

• MDL号: MFCD09864681
• PubChem SID: 162049123
• PubChem CID: 42544140

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1653934
• LogD (pH = 7.4): 2.8665287
• Log P: 3.3327992
• 摩尔折射率: 74.1745 cm^3
• 极化性: 27.691032 Å^3
• 极化表面积: 29.54 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: Oil

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%