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

• ChemBase编号: 266513
• 分子式: C10H16ClN3O2
• 平均质量: 245.70594
• 单一同位素质量: 245.09310445
• SMILES: c1(C(=O)NC2CCNCC2)onc(c1)C.Cl
• Canonical SMILES: O=C(c1onc(c1)C)NC1CCNCC1.Cl
• InChI: InChI=1S/C10H15N3O2.ClH/c1-7-6-9(15-13-7)10(14)12-8-2-4-11-5-3-8;/h6,8,11H,2-5H2,1H3,(H,12,14);1H
• InChIKey: HNQQSOHSQYFGGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-(piperidin-4-yl)-1,2-oxazole-5-carboxamide hydrochloride
• IUPAC传统名: 3-methyl-N-(piperidin-4-yl)-1,2-oxazole-5-carboxamide hydrochloride
• 别名: 3-methyl-N-(piperidin-4-yl)-1,2-oxazole-5-carboxamide hydrochloride

登记号

• MDL号: MFCD15209688
• PubChem SID: 164322423
• PubChem CID: 47002723

理论计算性质

• Acid pKa: 11.615483
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.11292
• LogD (pH = 7.4): -3.4279008
• Log P: -1.0204386
• 摩尔折射率: 56.1005 cm^3
• 极化性: 20.971167 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: 239 - 241°C
• 疏水性(logP): -0.472

产品相关信息

• 纯度: 95%