5-acetyl-6-methyl-3-[4-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 758037
• 分子式: C23H24N4O3
• 平均质量: 404.46166
• 单一同位素质量: 404.18484065
• SMILES: c1(c(=O)[nH]c(c(c1)C(=O)C)C)C(=O)N1CCC(c2c(cn[nH]2)c2ccccc2)CC1
• Canonical SMILES: O=C(c1cc(C(=O)C)c([nH]c1=O)C)N1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C23H24N4O3/c1-14-18(15(2)28)12-19(22(29)25-14)23(30)27-10-8-17(9-11-27)21-20(13-24-26-21)16-6-4-3-5-7-16/h3-7,12-13,17H,8-11H2,1-2H3,(H,24,26)(H,25,29)
• InChIKey: SZGQYJANCCMLDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-6-methyl-3-[4-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-acetyl-6-methyl-3-[4-(4-phenyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 5-acetyl-6-methyl-3-{[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.188915
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2758379
• LogD (pH = 7.4): 1.2752867
• Log P: 1.2759125
• 摩尔折射率: 116.6683 cm^3
• 极化性: 44.412872 Å^3
• 极化表面积: 95.16 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: 4
• 质子供体: 2
• Log P: 1.26
• LOG S: -3.23
• 极化表面积: 98.92 Å^2
• 可自由旋转的化学键: 4