tert-butyl 4-methyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate

• ChemBase编号: 248840
• 分子式: C14H23N3O3
• 平均质量: 281.35072
• 单一同位素质量: 281.17394161
• SMILES: n1c(onc1C)C1(CCN(C(=O)OC(C)(C)C)CC1)C
• Canonical SMILES: O=C(N1CCC(CC1)(C)c1onc(n1)C)OC(C)(C)C
• InChI: InChI=1S/C14H23N3O3/c1-10-15-11(20-16-10)14(5)6-8-17(9-7-14)12(18)19-13(2,3)4/h6-9H2,1-5H3
• InChIKey: DMYCCMHLYVGOMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-methyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate
• IUPAC传统名: tert-butyl 4-methyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate
• 别名: tert-butyl 4-methyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate

登记号

• PubChem SID: 164304750
• PubChem CID: 71758605

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3633401
• LogD (pH = 7.4): 2.3633401
• Log P: 2.3633401
• 摩尔折射率: 75.6669 cm^3
• 极化性: 28.686098 Å^3
• 极化表面积: 68.46 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

• 熔点: 80 - 82°C
• 疏水性(logP): 2.186

产品相关信息

• 纯度: 95%