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

• ChemBase编号: 424185
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(C(=O)N2CCC(c3c(cn[nH]3)c3ccccc3)CC2)c(=O)cc([nH]c1)C
• Canonical SMILES: O=c1cc(C)[nH]cc1C(=O)N1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C21H22N4O2/c1-14-11-19(26)18(12-22-14)21(27)25-9-7-16(8-10-25)20-17(13-23-24-20)15-5-3-2-4-6-15/h2-6,11-13,16H,7-10H2,1H3,(H,22,26)(H,23,24)
• InChIKey: XSQSJESHIKBSPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.120769
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7680559
• LogD (pH = 7.4): 1.7681142
• Log P: 1.7681229
• 摩尔折射率: 106.6891 cm^3
• 极化性: 40.662426 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.3
• LOG S: -2.95
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 3