N-{1-[1-(2-acetylbenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide

• ChemBase编号: 636396
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2c(C(=O)C)cccc2)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccnn1C1CCN(CC1)C(=O)c1ccccc1C(=O)C
• InChI: InChI=1S/C22H28N4O3/c1-15(27)17-7-5-6-8-18(17)20(28)25-13-10-16(11-14-25)26-19(9-12-23-26)24-21(29)22(2,3)4/h5-9,12,16H,10-11,13-14H2,1-4H3,(H,24,29)
• InChIKey: LDFZRSUJXIVYSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2-acetylbenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide
• IUPAC传统名: N-{2-[1-(2-acetylbenzoyl)piperidin-4-yl]pyrazol-3-yl}-2,2-dimethylpropanamide
• 别名: N-{1-[1-(2-acetylbenzoyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 13.375024
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.193092
• LogD (pH = 7.4): 2.1931648
• Log P: 2.193166
• 摩尔折射率: 123.5757 cm^3
• 极化性: 42.198082 Å^3
• 极化表面积: 84.3 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: 5
• 质子供体: 1
• Log P: 1.11
• LOG S: -5.52
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5