2-chloro-N-[2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl]acetamide

• ChemBase编号: 251379
• 分子式: C14H16ClF3N2O
• 平均质量: 320.7378496
• 单一同位素质量: 320.09032548
• SMILES: c1(c(N2CCCCC2)ccc(C(F)(F)F)c1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1cc(ccc1N1CCCCC1)C(F)(F)F
• InChI: InChI=1S/C14H16ClF3N2O/c15-9-13(21)19-11-8-10(14(16,17)18)4-5-12(11)20-6-2-1-3-7-20/h4-5,8H,1-3,6-7,9H2,(H,19,21)
• InChIKey: RRKZSGBZHQBAPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl]acetamide
• IUPAC传统名: 2-chloro-N-[2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl]acetamide
• 别名: 2-chloro-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide

登记号

• MDL号: MFCD07689450
• PubChem SID: 164307289
• PubChem CID: 7064104

理论计算性质

• Acid pKa: 12.939404
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.577609
• LogD (pH = 7.4): 3.584469
• Log P: 3.5845585
• 摩尔折射率: 78.2185 cm^3
• 极化性: 27.859068 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 73 - 75°C
• 疏水性(logP): 4.555

产品相关信息

• 纯度: 95%