4-(2-oxopiperidin-1-yl)butanoic acid

• ChemBase编号: 143955
• 分子式: C9H15NO3
• 平均质量: 185.2203
• 单一同位素质量: 185.10519335
• SMILES: C1CCN(C(=O)C1)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCN1CCCCC1=O
• InChI: InChI=1S/C9H15NO3/c11-8-4-1-2-6-10(8)7-3-5-9(12)13/h1-7H2,(H,12,13)
• InChIKey: ZFABTULRPMUZDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-oxopiperidin-1-yl)butanoic acid
• IUPAC传统名: 4-(2-oxopiperidin-1-yl)butanoic acid
• 别名: 4-(2-oxopiperidin-1-yl)butanoic acid; 4-(2-Oxopiperidin-1-yl)butanoic acid

登记号

• CAS号: 82360-26-7
• MDL号: MFCD08059937
• PubChem SID: 162238172
• PubChem CID: 12842029

理论计算性质

• Acid pKa: 4.5632052
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.89093375
• LogD (pH = 7.4): -2.664902
• Log P: 0.09229268
• 摩尔折射率: 47.2946 cm^3
• 极化性: 18.36294 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C9H15NO3

详细说明

Sigma Aldrich - CBR00581

Other Notes
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