1-(3,5-dimethylphenyl)piperidin-4-one

• ChemBase编号: 306509
• 分子式: C13H17NO
• 平均质量: 203.28018
• 单一同位素质量: 203.13101417
• SMILES: N1(c2cc(cc(c2)C)C)CCC(=O)CC1
• Canonical SMILES: O=C1CCN(CC1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C13H17NO/c1-10-7-11(2)9-12(8-10)14-5-3-13(15)4-6-14/h7-9H,3-6H2,1-2H3
• InChIKey: ZWSOCTHSJFHGHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)piperidin-4-one
• IUPAC传统名: 1-(3,5-dimethylphenyl)piperidin-4-one
• 别名: 1-(3,5-dimethylphenyl)piperidin-4-one

登记号

• CAS号: 154913-18-5
• MDL号: MFCD05864585

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0383909
• LogD (pH = 7.4): 3.090391
• Log P: 3.0910957
• 摩尔折射率: 63.0444 cm^3
• 极化性: 23.55343 Å^3
• 极化表面积: 20.31 Å^2