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

• ChemBase编号: 833398
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(c([nH]c(cc1=O)C)C)C(=O)N1CCC(c2c(cn[nH]2)c2ccccc2)CC1
• Canonical SMILES: O=c1cc(C)[nH]c(c1C(=O)N1CCC(CC1)c1[nH]ncc1c1ccccc1)C
• InChI: InChI=1S/C22H24N4O2/c1-14-12-19(27)20(15(2)24-14)22(28)26-10-8-17(9-11-26)21-18(13-23-25-21)16-6-4-3-5-7-16/h3-7,12-13,17H,8-11H2,1-2H3,(H,23,25)(H,24,27)
• InChIKey: MJICNOCJIUGZBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.782001
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9701284
• LogD (pH = 7.4): 1.9701777
• Log P: 1.9701957
• 摩尔折射率: 112.5082 cm^3
• 极化性: 42.5063 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: 1.89
• LOG S: -3.56
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 3