4-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]butanoic acid

• ChemBase编号: 14226
• 分子式: C14H26N2O3
• 平均质量: 270.36784
• 单一同位素质量: 270.1943427
• SMILES: C1(CC(NC(C1)(C)C)(C)C)NC(=O)CCCC(=O)O
• Canonical SMILES: O=C(NC1CC(C)(C)NC(C1)(C)C)CCCC(=O)O
• InChI: InChI=1S/C14H26N2O3/c1-13(2)8-10(9-14(3,4)16-13)15-11(17)6-5-7-12(18)19/h10,16H,5-9H2,1-4H3,(H,15,17)(H,18,19)
• InChIKey: LGPSQLNCNGLGFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]butanoic acid
• IUPAC传统名: 4-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]butanoic acid
• 别名: 5-Oxo-5-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pentanoic acid

登记号

• MDL号: MFCD00562809
• PubChem SID: 160977533
• PubChem CID: 3133160

理论计算性质

• Acid pKa: 3.7370558
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.9767478
• LogD (pH = 7.4): -1.9710655
• Log P: -1.9709387
• 摩尔折射率: 73.1273 cm^3
• 极化性: 29.050169 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false