N-{3-methyl-1-oxo-1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]butan-2-yl}acetamide

• ChemBase编号: 380919
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)C(NC(=O)C)C(C)C)CC1)c1ccccc1
• Canonical SMILES: CC(C(C(=O)N1CCC(CC1)c1[nH]ncc1c1ccccc1)NC(=O)C)C
• InChI: InChI=1S/C21H28N4O2/c1-14(2)19(23-15(3)26)21(27)25-11-9-17(10-12-25)20-18(13-22-24-20)16-7-5-4-6-8-16/h4-8,13-14,17,19H,9-12H2,1-3H3,(H,22,24)(H,23,26)
• InChIKey: DJVSCQSGPQDHDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-methyl-1-oxo-1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]butan-2-yl}acetamide
• IUPAC传统名: N-{3-methyl-1-oxo-1-[4-(4-phenyl-2H-pyrazol-3-yl)piperidin-1-yl]butan-2-yl}acetamide
• 别名: N-(2-methyl-1-{[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}propyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.803805
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8326194
• LogD (pH = 7.4): 1.8326836
• Log P: 1.832686
• 摩尔折射率: 106.116 cm^3
• 极化性: 41.87314 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 2.82
• LOG S: -4.29
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5