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

• ChemBase编号: 270165
• 分子式: C9H16ClN3O
• 平均质量: 217.69584
• 单一同位素质量: 217.09818983
• SMILES: n1c(noc1C)CC1CNCCC1.Cl
• Canonical SMILES: Cc1onc(n1)CC1CCCNC1.Cl
• InChI: InChI=1S/C9H15N3O.ClH/c1-7-11-9(12-13-7)5-8-3-2-4-10-6-8;/h8,10H,2-6H2,1H3;1H
• InChIKey: CYENCLAOVJEZTN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD17167223
• PubChem SID: 164326075
• PubChem CID: 50988178

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5402436
• LogD (pH = 7.4): -1.6967478
• Log P: 0.7943475
• 摩尔折射率: 50.6689 cm^3
• 极化性: 18.984217 Å^3
• 极化表面积: 50.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 127 - 129°C
• 疏水性(logP): 0.263

产品相关信息

• 纯度: 95%