1-{4-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 159513
• 分子式: C15H16F3NO2
• 平均质量: 299.2882496
• 单一同位素质量: 299.11331342
• SMILES: C1CN(CCC1C(=O)c1cccc(c1)C(F)(F)F)C(=O)C
• Canonical SMILES: CC(=O)N1CCC(CC1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H16F3NO2/c1-10(20)19-7-5-11(6-8-19)14(21)12-3-2-4-13(9-12)15(16,17)18/h2-4,9,11H,5-8H2,1H3
• InChIKey: BXWQFGCBTLRGQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}ethanone
• 别名: 1-[4-[3-(Trifluoromethyl)benzoyl]-1-piperidinyl]ethanone; 1-Acetyl-4-(3-Trifluoromethylbenzoyl)-piperidine

登记号

• CAS号: 61714-98-5
• PubChem SID: 162253648
• PubChem CID: 21438407

理论计算性质

• Acid pKa: 16.184553
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1222613
• LogD (pH = 7.4): 2.122262
• Log P: 2.122262
• 摩尔折射率: 72.432 cm^3
• 极化性: 26.729683 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; DMF; Methanol
• 外观: Light Yellow Oil