1-(3,4-dimethylphenyl)-6-oxopiperidine-3-carboxylic acid

• ChemBase编号: 244223
• 分子式: C14H17NO3
• 平均质量: 247.28968
• 单一同位素质量: 247.12084341
• SMILES: N1(CC(C(=O)O)CCC1=O)c1cc(c(cc1)C)C
• Canonical SMILES: OC(=O)C1CCC(=O)N(C1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C14H17NO3/c1-9-3-5-12(7-10(9)2)15-8-11(14(17)18)4-6-13(15)16/h3,5,7,11H,4,6,8H2,1-2H3,(H,17,18)
• InChIKey: QIWHCQWAKVFTLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dimethylphenyl)-6-oxopiperidine-3-carboxylic acid
• IUPAC传统名: 1-(3,4-dimethylphenyl)-6-oxopiperidine-3-carboxylic acid
• 别名: 1-(3,4-dimethylphenyl)-6-oxopiperidine-3-carboxylic acid

登记号

• MDL号: MFCD17328177
• PubChem SID: 164300133
• PubChem CID: 55058181

理论计算性质

• Acid pKa: 4.4175167
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0366452
• LogD (pH = 7.4): -0.7223485
• Log P: 2.1520886
• 摩尔折射率: 67.7015 cm^3
• 极化性: 25.89895 Å^3
• 极化表面积: 57.61 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

• 熔点: 184 - 186°C
• 疏水性(logP): 2.66

产品相关信息

• 纯度: 95%