N-(1-methyl-1H-pyrazol-4-yl)-2-[3-(4-phenylbenzoyl)piperidin-1-yl]acetamide

• ChemBase编号: 362265
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: c1(cn(nc1)C)NC(=O)CN1CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(Nc1cnn(c1)C)CN1CCCC(C1)C(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H26N4O2/c1-27-16-22(14-25-27)26-23(29)17-28-13-5-8-21(15-28)24(30)20-11-9-19(10-12-20)18-6-3-2-4-7-18/h2-4,6-7,9-12,14,16,21H,5,8,13,15,17H2,1H3,(H,26,29)
• InChIKey: XRTQTIUFCDBMOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-pyrazol-4-yl)-2-[3-(4-phenylbenzoyl)piperidin-1-yl]acetamide
• IUPAC传统名: N-(1-methylpyrazol-4-yl)-2-[3-(4-phenylbenzoyl)piperidin-1-yl]acetamide
• 别名: 2-[3-(biphenyl-4-ylcarbonyl)piperidin-1-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.43483
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3083308
• LogD (pH = 7.4): 3.1284423
• Log P: 3.1607974
• 摩尔折射率: 130.4346 cm^3
• 极化性: 46.236298 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 3.87
• LOG S: -5.44
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6