2-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid

• ChemBase编号: 244676
• 分子式: C21H23NO6
• 平均质量: 385.41042
• 单一同位素质量: 385.15253746
• SMILES: C1(N(C(=O)CCC1C(=O)O)c1ccc(cc1)OC)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)CCC(C1c1ccc(c(c1)OC)OC)C(=O)O
• InChI: InChI=1S/C21H23NO6/c1-26-15-7-5-14(6-8-15)22-19(23)11-9-16(21(24)25)20(22)13-4-10-17(27-2)18(12-13)28-3/h4-8,10,12,16,20H,9,11H2,1-3H3,(H,24,25)
• InChIKey: HBZSNPJHTRNXPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid
• IUPAC传统名: 2-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid
• 别名: 2-(3,4-Dimethoxy-phenyl)-1-(4-methoxy-phenyl)-6-oxo-piperidine-3-carboxylic acid

登记号

• MDL号: MFCD03449229
• PubChem SID: 164300586
• PubChem CID: 4327966

理论计算性质

• Acid pKa: 3.7329876
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.66953677
• LogD (pH = 7.4): -0.85540867
• Log P: 2.4364722
• 摩尔折射率: 101.2915 cm^3
• 极化性: 39.53904 Å^3
• 极化表面积: 85.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.932

产品相关信息

• 纯度: 95%