6-(4-ethylpiperazin-1-yl)pyridine-3-carboxylic acid

• ChemBase编号: 122741
• 分子式: C12H17N3O2
• 平均质量: 235.28228
• 单一同位素质量: 235.1320768
• SMILES: N1(c2ncc(C(=O)O)cc2)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)c1ccc(cn1)C(=O)O
• InChI: InChI=1S/C12H17N3O2/c1-2-14-5-7-15(8-6-14)11-4-3-10(9-13-11)12(16)17/h3-4,9H,2,5-8H2,1H3,(H,16,17)
• InChIKey: OYRHWCADEHSTBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-ethylpiperazin-1-yl)pyridine-3-carboxylic acid
• IUPAC传统名: 6-(4-ethylpiperazin-1-yl)pyridine-3-carboxylic acid
• 别名: 6-(4-ethylpiperazin-1-yl)nicotinic acid

登记号

• PubChem SID: 162217094
• PubChem CID: 15462628

理论计算性质

• 质子供体: 1
• LogD (pH = 5.5): -1.5060413
• LogD (pH = 7.4): -1.4847606
• Log P: -1.4207101
• 摩尔折射率: 66.6981 cm^3
• 极化性: 24.75534 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 1.7881483
• 质子受体: 5