4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidine; trifluoroacetic acid

• ChemBase编号: 55485
• 分子式: C10H14F3N3O3
• 平均质量: 281.2316696
• 单一同位素质量: 281.09872598
• SMILES: N1CCC(CC1)c1nnc(o1)C.C(=O)(C(F)(F)F)O
• Canonical SMILES: OC(=O)C(F)(F)F.Cc1nnc(o1)C1CCNCC1
• InChI: InChI=1S/C8H13N3O.C2HF3O2/c1-6-10-11-8(12-6)7-2-4-9-5-3-7;3-2(4,5)1(6)7/h7,9H,2-5H2,1H3;(H,6,7)
• InChIKey: CKWQMFVRFSLASW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidine; trifluoroacetic acid
• IUPAC传统名: 4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidine; trifluoroacetic acid
• 别名: 4-(5-Methyl-1,3,4-oxadiazol-2-yl)piperidine trifluoroacetate

登记号

• MDL号: MFCD18071342
• PubChem SID: 162060248
• PubChem CID: 56773590

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.8993485
• LogD (pH = 7.4): -3.019118
• Log P: -0.6956071
• 摩尔折射率: 46.2966 cm^3
• 极化性: 17.153173 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

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false