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

• ChemBase编号: 237052
• 分子式: C21H23NO5
• 平均质量: 369.41102
• 单一同位素质量: 369.15762284
• SMILES: C1(N(C(=O)CCC1C(=O)O)c1ccc(cc1)C)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C1C(CCC(=O)N1c1ccc(cc1)C)C(=O)O
• InChI: InChI=1S/C21H23NO5/c1-13-4-7-15(8-5-13)22-19(23)11-9-16(21(24)25)20(22)14-6-10-17(26-2)18(12-14)27-3/h4-8,10,12,16,20H,9,11H2,1-3H3,(H,24,25)
• InChIKey: KZRIPBOEXHKWGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-6-oxopiperidine-3-carboxylic acid
• IUPAC传统名: 2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-6-oxopiperidine-3-carboxylic acid
• 别名: 2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-6-oxopiperidine-3-carboxylic acid

登记号

• MDL号: MFCD06655057
• PubChem SID: 164292962
• PubChem CID: 3852318

理论计算性质

• Acid pKa: 4.0530467
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6489414
• LogD (pH = 7.4): -0.02029271
• Log P: 3.107565
• 摩尔折射率: 99.8695 cm^3
• 极化性: 38.76348 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.427

产品相关信息

• 纯度: 95%