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

• ChemBase编号: 382974
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: C(=O)(C(n1nccc1)CC)N(CCN1C(=O)CCCC1)C
• Canonical SMILES: CCC(C(=O)N(CCN1CCCCC1=O)C)n1cccn1
• InChI: InChI=1S/C15H24N4O2/c1-3-13(19-10-6-8-16-19)15(21)17(2)11-12-18-9-5-4-7-14(18)20/h6,8,10,13H,3-5,7,9,11-12H2,1-2H3
• InChIKey: PQCVQMJHNJPQBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(2-oxopiperidin-1-yl)ethyl]-2-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-methyl-N-[2-(2-oxopiperidin-1-yl)ethyl]-2-(pyrazol-1-yl)butanamide
• 别名: N-methyl-N-[2-(2-oxo-1-piperidinyl)ethyl]-2-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.52779126
• LogD (pH = 7.4): 0.5278945
• Log P: 0.5278958
• 摩尔折射率: 91.4661 cm^3
• 极化性: 30.943825 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.48
• LOG S: -1.74
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6