5-methoxy-2-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-1,4-dihydropyridin-4-one

• ChemBase编号: 715818
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)c2cc(=O)c(c[nH]2)OC)CC1)c1cc(ccc1)C
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)C
• InChI: InChI=1S/C22H24N4O3/c1-14-4-3-5-16(10-14)17-12-24-25-21(17)15-6-8-26(9-7-15)22(28)18-11-19(27)20(29-2)13-23-18/h3-5,10-13,15H,6-9H2,1-2H3,(H,23,27)(H,24,25)
• InChIKey: FIYUPXGJIZFLDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.248657
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9857172
• LogD (pH = 7.4): 1.9800402
• Log P: 1.9858581
• 摩尔折射率: 113.8608 cm^3
• 极化性: 43.113014 Å^3
• 极化表面积: 87.32 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: 1.18
• LOG S: -3.07
• 极化表面积: 91.08 Å^2
• 可自由旋转的化学键: 4