1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-N-(2-hydroxyethyl)piperidine-4-carboxamide

• ChemBase编号: 39985
• 分子式: C14H17ClF3N3O2
• 平均质量: 351.7518896
• 单一同位素质量: 351.09613914
• SMILES: c1(ncc(cc1Cl)C(F)(F)F)N1CCC(C(=O)NCCO)CC1
• Canonical SMILES: OCCNC(=O)C1CCN(CC1)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C14H17ClF3N3O2/c15-11-7-10(14(16,17)18)8-20-12(11)21-4-1-9(2-5-21)13(23)19-3-6-22/h7-9,22H,1-6H2,(H,19,23)
• InChIKey: XWXXCSFXJPWROR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-N-(2-hydroxyethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-N-(2-hydroxyethyl)piperidine-4-carboxamide
• 别名: 1-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2-hydroxyethyl)-4-piperidinecarboxamide; 1-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]-N-(2-hydroxyethyl)piperidine-4-carboxamide 97%

登记号

• MDL号: MFCD00172258
• PubChem SID: 161003292
• PubChem CID: 2773878

理论计算性质

• Acid pKa: 13.623804
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7350789
• LogD (pH = 7.4): 1.7396512
• Log P: 1.73971
• 摩尔折射率: 80.8148 cm^3
• 极化性: 29.64269 Å^3
• 极化表面积: 65.46 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: 174 - 176 °C; 174-176°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%