4-methyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine hydrochloride

• ChemBase编号: 62859
• 分子式: C9H16ClN3O
• 平均质量: 217.69584
• 单一同位素质量: 217.09818983
• SMILES: n1c(onc1C)C1(CCNCC1)C.Cl
• Canonical SMILES: CC1(CCNCC1)c1onc(n1)C.Cl
• InChI: InChI=1S/C9H15N3O.ClH/c1-7-11-8(13-12-7)9(2)3-5-10-6-4-9;/h10H,3-6H2,1-2H3;1H
• InChIKey: YCFLQSSSDRIGDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine hydrochloride
• IUPAC传统名: 4-methyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine hydrochloride
• 别名: 4-Methyl-4-(3-methyl-[1,2,4]oxadiazol-5-yl)-piperidine hydrochloride; 4-methyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine hydrochloride

登记号

• MDL号: MFCD21606127
• PubChem SID: 162028598
• PubChem CID: 71298861

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1932795
• LogD (pH = 7.4): -1.1741531
• Log P: 1.1197834
• 摩尔折射率: 50.6718 cm^3
• 极化性: 18.983698 Å^3
• 极化表面积: 50.95 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.253

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%