1-(2,6-dimethoxybenzoyl)piperidine-4-carboxylic acid

• ChemBase编号: 311955
• 分子式: C15H19NO5
• 平均质量: 293.31506
• 单一同位素质量: 293.12632271
• SMILES: C(=O)(c1c(OC)cccc1OC)N1CCC(C(=O)O)CC1
• Canonical SMILES: COc1cccc(c1C(=O)N1CCC(CC1)C(=O)O)OC
• InChI: InChI=1S/C15H19NO5/c1-20-11-4-3-5-12(21-2)13(11)14(17)16-8-6-10(7-9-16)15(18)19/h3-5,10H,6-9H2,1-2H3,(H,18,19)
• InChIKey: DJOFYKQPCZGBJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethoxybenzoyl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(2,6-dimethoxybenzoyl)piperidine-4-carboxylic acid
• 别名: 1-(2,6-dimethoxybenzoyl)piperidine-4-carboxylic acid

登记号

• CAS号: 593261-82-6
• MDL号: MFCD03719830

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9658149
• LogD (pH = 7.4): -2.347354
• Log P: 1.0290064
• 摩尔折射率: 76.2381 cm^3
• 极化性: 29.107986 Å^3
• 极化表面积: 76.07 Å^2