ethyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylate

• ChemBase编号: 97483
• 分子式: C13H16F3N3O2
• 平均质量: 303.2802496
• 单一同位素质量: 303.11946143
• SMILES: n1c(nc(cc1)C(F)(F)F)N1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C13H16F3N3O2/c1-2-21-11(20)9-4-7-19(8-5-9)12-17-6-3-10(18-12)13(14,15)16/h3,6,9H,2,4-5,7-8H2,1H3
• InChIKey: HWGLRBSZHOOUNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylate
• 别名: Ethyl N-[4-(trifluoromethyl)pyrimid-2-yl]piperidine-4-carboxylate 97%

登记号

• MDL号: MFCD00661832
• PubChem SID: 162084090
• PubChem CID: 2774413

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.675572
• LogD (pH = 7.4): 2.6760705
• Log P: 2.676077
• 摩尔折射率: 70.5982 cm^3
• 极化性: 25.742117 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant