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

• ChemBase编号: 476477
• 分子式: C22H23FN4O2
• 平均质量: 394.4420232
• 单一同位素质量: 394.18050422
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)N1CC(c2c(c3ccc(cc3)F)cn[nH]2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1ccc(n(c1=O)C)C
• InChI: InChI=1S/C22H23FN4O2/c1-14-5-10-18(21(28)26(14)2)22(29)27-11-3-4-16(13-27)20-19(12-24-25-20)15-6-8-17(23)9-7-15/h5-10,12,16H,3-4,11,13H2,1-2H3,(H,24,25)
• InChIKey: FPDMMWRWWMQHQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.369981
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9191011
• LogD (pH = 7.4): 1.919167
• Log P: 1.9191679
• 摩尔折射率: 112.1323 cm^3
• 极化性: 42.15064 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 2.01
• LOG S: -3.79
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 3