1-[4-(4-methylbenzoyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 159359
• 分子式: C15H19NO2
• 平均质量: 245.31686
• 单一同位素质量: 245.14157885
• SMILES: c1c(ccc(c1)C(=O)C1CCN(CC1)C(=O)C)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C15H19NO2/c1-11-3-5-13(6-4-11)15(18)14-7-9-16(10-8-14)12(2)17/h3-6,14H,7-10H2,1-2H3
• InChIKey: PKWJZPGTKVWEBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methylbenzoyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(4-methylbenzoyl)piperidin-1-yl]ethanone
• 别名: 1-[4-(4-Methylbenzoyl)-1-piperidinyl]ethanone; 1-Acetyl-4-(4-methylbenzoyl)piperidine; 1-Acetyl-4-(p-methylbenzoyl)piperidine

登记号

• CAS号: 887352-19-4
• PubChem SID: 162253494
• PubChem CID: 21435128

理论计算性质

• Acid pKa: 16.461363
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7578342
• LogD (pH = 7.4): 1.7578349
• Log P: 1.7578349
• 摩尔折射率: 71.4995 cm^3
• 极化性: 27.354303 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; DMF; Ethyl Acetate; Methanol
• 外观: Light Yellow Solid