1-methyl-2-(1-methyl-1H-pyrazol-4-yl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 276028
• 分子式: C11H16N4O2
• 平均质量: 236.27034
• 单一同位素质量: 236.12732577
• SMILES: c1(C2N(C(=O)CCC2C(=O)N)C)cn(nc1)C
• Canonical SMILES: NC(=O)C1CCC(=O)N(C1c1cnn(c1)C)C
• InChI: InChI=1S/C11H16N4O2/c1-14-6-7(5-13-14)10-8(11(12)17)3-4-9(16)15(10)2/h5-6,8,10H,3-4H2,1-2H3,(H2,12,17)
• InChIKey: QTYRVXZUHVYCMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-(1-methyl-1H-pyrazol-4-yl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxamide
• 别名: 1-methyl-2-(1-methyl-1H-pyrazol-4-yl)-6-oxopiperidine-3-carboxamide

登记号

• MDL号: MFCD19382013
• PubChem SID: 164331938
• PubChem CID: 54593974

理论计算性质

• Acid pKa: 15.8696165
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1276305
• LogD (pH = 7.4): -1.127556
• Log P: -1.127555
• 摩尔折射率: 72.8499 cm^3
• 极化性: 23.533556 Å^3
• 极化表面积: 81.22 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: 185 - 187°C
• 疏水性(logP): -1.487

产品相关信息

• 纯度: 95%