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

• ChemBase编号: 62435
• 分子式: C8H14ClN3O
• 平均质量: 203.66926
• 单一同位素质量: 203.08253976
• SMILES: n1c(onc1C)C1NCCCC1.Cl
• Canonical SMILES: Cc1noc(n1)C1CCCCN1.Cl
• InChI: InChI=1S/C8H13N3O.ClH/c1-6-10-8(12-11-6)7-4-2-3-5-9-7;/h7,9H,2-5H2,1H3;1H
• InChIKey: VNKGWZCRQRWCCJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09864307
• PubChem SID: 162028174
• PubChem CID: 53398864

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6860356
• LogD (pH = 7.4): 0.7721353
• Log P: 0.9660718
• 摩尔折射率: 45.7608 cm^3
• 极化性: 17.225395 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

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• Empirical Formula (Hill Notation): C8H14ClN3O

详细说明

Sigma Aldrich - CBR00801

Other Notes
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