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

• ChemBase编号: 39986
• 分子式: C15H19ClF3N3O2
• 平均质量: 365.7784696
• 单一同位素质量: 365.1117892
• SMILES: c1(ncc(cc1Cl)C(F)(F)F)N1CCC(C(=O)N(CCO)C)CC1
• Canonical SMILES: OCCN(C(=O)C1CCN(CC1)c1ncc(cc1Cl)C(F)(F)F)C
• InChI: InChI=1S/C15H19ClF3N3O2/c1-21(6-7-23)14(24)10-2-4-22(5-3-10)13-12(16)8-11(9-20-13)15(17,18)19/h8-10,23H,2-7H2,1H3
• InChIKey: AUFCNIZMJPYWDN-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)-N-methylpiperidine-4-carboxamide
• IUPAC传统名: 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-N-(2-hydroxyethyl)-N-methylpiperidine-4-carboxamide
• 别名: 1-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2-hydroxyethyl)-N-methyl-4-piperidinecarboxamide; 1-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]-N-(2-hydroxyethyl)-N-methylpiperidine-4-carboxamide 97%

登记号

• CAS号: 303150-26-7
• MDL号: MFCD00172259
• PubChem SID: 161003293
• PubChem CID: 2773877

理论计算性质

• Acid pKa: 15.574836
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9587547
• LogD (pH = 7.4): 1.9633274
• Log P: 1.963386
• 摩尔折射率: 85.7115 cm^3
• 极化性: 31.444384 Å^3
• 极化表面积: 56.67 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: 113 - 115 °C; 113-115°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%