5-methyl-N-(piperidin-4-yl)-1,2-oxazole-4-carboxamide hydrochloride

• ChemBase编号: 266494
• 分子式: C10H16ClN3O2
• 平均质量: 245.70594
• 单一同位素质量: 245.09310445
• SMILES: c1(C(=O)NC2CCNCC2)c(onc1)C.Cl
• Canonical SMILES: O=C(c1cnoc1C)NC1CCNCC1.Cl
• InChI: InChI=1S/C10H15N3O2.ClH/c1-7-9(6-12-15-7)10(14)13-8-2-4-11-5-3-8;/h6,8,11H,2-5H2,1H3,(H,13,14);1H
• InChIKey: UAELGCJYVHILGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-(piperidin-4-yl)-1,2-oxazole-4-carboxamide hydrochloride
• IUPAC传统名: 5-methyl-N-(piperidin-4-yl)-1,2-oxazole-4-carboxamide hydrochloride
• 别名: 5-methyl-N-(piperidin-4-yl)-1,2-oxazole-4-carboxamide hydrochloride

登记号

• MDL号: MFCD15209683
• PubChem SID: 164322404
• PubChem CID: 47002718

理论计算性质

• Acid pKa: 13.362926
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.9647753
• LogD (pH = 7.4): -3.2804449
• Log P: -0.74457294
• 摩尔折射率: 56.7812 cm^3
• 极化性: 20.970205 Å^3
• 极化表面积: 67.16 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: 204 - 206°C
• 疏水性(logP): -0.812

产品相关信息

• 纯度: 95%