2-oxo-N-phenyl-2-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]acetamide

• ChemBase编号: 662722
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)C(=O)Nc2ccccc2)CC1)c1ccccc1
• Canonical SMILES: O=C(C(=O)Nc1ccccc1)N1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C22H22N4O2/c27-21(24-18-9-5-2-6-10-18)22(28)26-13-11-17(12-14-26)20-19(15-23-25-20)16-7-3-1-4-8-16/h1-10,15,17H,11-14H2,(H,23,25)(H,24,27)
• InChIKey: FIWBLOXAVCNGSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.26466
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8755386
• LogD (pH = 7.4): 2.8755486
• Log P: 2.8756058
• 摩尔折射率: 109.8952 cm^3
• 极化性: 42.252888 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.79
• LOG S: -4.31
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4