5-methyl-4-(piperidin-1-ylmethyl)-1,2-oxazole-3-carboxylic acid

• ChemBase编号: 28532
• 分子式: C11H16N2O3
• 平均质量: 224.25634
• 单一同位素质量: 224.11609238
• SMILES: c1(c(c(on1)C)CN1CCCCC1)C(=O)O
• Canonical SMILES: Cc1onc(c1CN1CCCCC1)C(=O)O
• InChI: InChI=1S/C11H16N2O3/c1-8-9(10(11(14)15)12-16-8)7-13-5-3-2-4-6-13/h2-7H2,1H3,(H,14,15)
• InChIKey: OCTCTEVMLMPUQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-(piperidin-1-ylmethyl)-1,2-oxazole-3-carboxylic acid
• IUPAC传统名: 5-methyl-4-(piperidin-1-ylmethyl)-1,2-oxazole-3-carboxylic acid
• 别名: 5-methyl-4-(piperidin-1-ylmethyl)-1,2-oxazole-3-carboxylic acid; 5-Methyl-4-(piperidin-1-ylmethyl)isoxazole-3-carboxylic acid

登记号

• MDL号: MFCD06804404
• PubChem SID: 160991839
• PubChem CID: 16489629

理论计算性质

• Acid pKa: 3.5094366
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3543127
• LogD (pH = 7.4): -1.3904321
• Log P: -1.3529688
• 摩尔折射率: 60.2186 cm^3
• 极化性: 22.319384 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.977

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%