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

• ChemBase编号: 650906
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(C(=O)N2CC(c3c(cn[nH]3)c3ccccc3)CCC2)c([nH]c(cc1=O)C)C
• Canonical SMILES: O=c1cc(C)[nH]c(c1C(=O)N1CCCC(C1)c1[nH]ncc1c1ccccc1)C
• InChI: InChI=1S/C22H24N4O2/c1-14-11-19(27)20(15(2)24-14)22(28)26-10-6-9-17(13-26)21-18(12-23-25-21)16-7-4-3-5-8-16/h3-5,7-8,11-12,17H,6,9-10,13H2,1-2H3,(H,23,25)(H,24,27)
• InChIKey: PEQKFJDSVBEBDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.781711
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0116856
• LogD (pH = 7.4): 2.0117342
• Log P: 2.0117524
• 摩尔折射率: 112.4094 cm^3
• 极化性: 42.506214 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: 1.91
• LOG S: -3.58
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 3