4-[(dipropylamino)methyl]benzoic acid

• ChemBase编号: 312011
• 分子式: C14H21NO2
• 平均质量: 235.32204
• 单一同位素质量: 235.15722892
• SMILES: C(=O)(c1ccc(CN(CCC)CCC)cc1)O
• Canonical SMILES: CCCN(Cc1ccc(cc1)C(=O)O)CCC
• InChI: InChI=1S/C14H21NO2/c1-3-9-15(10-4-2)11-12-5-7-13(8-6-12)14(16)17/h5-8H,3-4,9-11H2,1-2H3,(H,16,17)
• InChIKey: KHELOHWCQVWTSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dipropylamino)methyl]benzoic acid
• IUPAC传统名: 4-[(dipropylamino)methyl]benzoic acid
• 别名: 4-[(dipropylamino)methyl]benzoic acid

登记号

• CAS号: 675137-59-4
• MDL号: MFCD08691779

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.59547096
• LogD (pH = 7.4): 0.59937567
• Log P: 0.5997869
• 摩尔折射率: 70.4021 cm^3
• 极化性: 27.06556 Å^3
• 极化表面积: 40.54 Å^2