tert-butyl N-[2-methyl-1-oxo-1-(piperazin-1-yl)propan-2-yl]carbamate

• ChemBase编号: 282444
• 分子式: C13H25N3O3
• 平均质量: 271.3559
• 单一同位素质量: 271.18959168
• SMILES: C(=O)(C(NC(=O)OC(C)(C)C)(C)C)N1CCNCC1
• Canonical SMILES: O=C(C(NC(=O)OC(C)(C)C)(C)C)N1CCNCC1
• InChI: InChI=1S/C13H25N3O3/c1-12(2,3)19-11(18)15-13(4,5)10(17)16-8-6-14-7-9-16/h14H,6-9H2,1-5H3,(H,15,18)
• InChIKey: WSWFIVDZAHHZCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[2-methyl-1-oxo-1-(piperazin-1-yl)propan-2-yl]carbamate
• IUPAC传统名: tert-butyl N-[2-methyl-1-oxo-1-(piperazin-1-yl)propan-2-yl]carbamate
• 别名: tert-butyl N-[2-methyl-1-oxo-1-(piperazin-1-yl)propan-2-yl]carbamate

登记号

• MDL号: MFCD18089565
• PubChem SID: 180667975
• PubChem CID: 50986458

理论计算性质

• Acid pKa: 13.7509165
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8241739
• LogD (pH = 7.4): -0.11013689
• Log P: 0.4506331
• 摩尔折射率: 72.4546 cm^3
• 极化性: 28.612335 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.372

产品相关信息

• 纯度: 95%