N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-(2-oxopiperidin-1-yl)acetamide

• ChemBase编号: 791354
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: N1(C(=O)CCCC1)CC(=O)N(CCc1cn(nc1)C)C
• Canonical SMILES: O=C(N(CCc1cnn(c1)C)C)CN1CCCCC1=O
• InChI: InChI=1S/C14H22N4O2/c1-16(8-6-12-9-15-17(2)10-12)14(20)11-18-7-4-3-5-13(18)19/h9-10H,3-8,11H2,1-2H3
• InChIKey: JNJQKCUHAOZZLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-(2-oxopiperidin-1-yl)acetamide
• IUPAC传统名: N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-(2-oxopiperidin-1-yl)acetamide
• 别名: N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-(2-oxopiperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.509901
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.35207936
• LogD (pH = 7.4): -0.35197866
• Log P: -0.35197735
• 摩尔折射率: 87.7268 cm^3
• 极化性: 29.029835 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.52
• LOG S: -2.1
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5