tert-butyl 4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate

• ChemBase编号: 238423
• 分子式: C14H24N4O3
• 平均质量: 296.36536
• 单一同位素质量: 296.18484065
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)OC(C)(C)C)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H24N4O3/c1-5-18-11(15-16-12(18)19)10-6-8-17(9-7-10)13(20)21-14(2,3)4/h10H,5-9H2,1-4H3,(H,16,19)
• InChIKey: LLWYPYFHROQBDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate
• IUPAC传统名: tert-butyl 4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate
• 别名: tert-butyl 4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate

登记号

• MDL号: MFCD22375389
• PubChem SID: 164294333
• PubChem CID: 71756170

理论计算性质

• Acid pKa: 10.509678
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4073926
• LogD (pH = 7.4): 1.4070847
• Log P: 1.4073966
• 摩尔折射率: 78.2376 cm^3
• 极化性: 30.09878 Å^3
• 极化表面积: 74.24 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

• 熔点: 219 - 221°C
• 疏水性(logP): 2.215

产品相关信息

• 纯度: 95%