2-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 747442
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(C(=O)C2CN(CC(=O)Nc3cn(nc3)C)CCC2)cc(c(c(c1)C)OC)C
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)CC(=O)Nc1cnn(c1)C
• InChI: InChI=1S/C21H28N4O3/c1-14-8-17(9-15(2)21(14)28-4)20(27)16-6-5-7-25(11-16)13-19(26)23-18-10-22-24(3)12-18/h8-10,12,16H,5-7,11,13H2,1-4H3,(H,23,26)
• InChIKey: VUEOPLKWHQUISP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: 2-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]-N-(1-methylpyrazol-4-yl)acetamide
• 别名: 2-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.434833
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5100397
• LogD (pH = 7.4): 2.3486602
• Log P: 2.3827434
• 摩尔折射率: 121.844 cm^3
• 极化性: 41.32829 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.58
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6