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

• ChemBase编号: 832008
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: c1(cn(nc1)C)CN(C(=O)CN1C(=O)CCCC1)CCOC
• Canonical SMILES: COCCN(C(=O)CN1CCCCC1=O)Cc1cnn(c1)C
• InChI: InChI=1S/C15H24N4O3/c1-17-10-13(9-16-17)11-19(7-8-22-2)15(21)12-18-6-4-3-5-14(18)20/h9-10H,3-8,11-12H2,1-2H3
• InChIKey: MWWRAPKSFFWJPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.407848
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.68769443
• LogD (pH = 7.4): -0.6876151
• Log P: -0.6876141
• 摩尔折射率: 94.0153 cm^3
• 极化性: 31.586 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.52
• LOG S: -2.31
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7