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

• ChemBase编号: 115815
• 分子式: C10H16N4O2
• 平均质量: 224.25964
• 单一同位素质量: 224.12732577
• SMILES: n1c(onc1C)CNC(=O)C1CCNCC1
• Canonical SMILES: O=C(C1CCNCC1)NCc1onc(n1)C
• InChI: InChI=1S/C10H16N4O2/c1-7-13-9(16-14-7)6-12-10(15)8-2-4-11-5-3-8/h8,11H,2-6H2,1H3,(H,12,15)
• InChIKey: BHWVRWORVFZHFZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162107011
• PubChem CID: 49657844

理论计算性质

• Acid pKa: 12.449084
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.8499894
• LogD (pH = 7.4): -3.1721568
• Log P: -0.5022772
• 摩尔折射率: 58.9743 cm^3
• 极化性: 22.165531 Å^3
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: -0.505

产品相关信息

• 纯度: 95+%
• 成盐信息: 2 HCl