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

• ChemBase编号: 567963
• 分子式: C22H23FN4O2
• 平均质量: 394.4420232
• 单一同位素质量: 394.18050422
• SMILES: c1(c([nH]c(cc1=O)C)C)C(=O)N1CCC(c2c(c3cc(F)ccc3)cn[nH]2)CC1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)c1c(C)[nH]c(cc1=O)C
• InChI: InChI=1S/C22H23FN4O2/c1-13-10-19(28)20(14(2)25-13)22(29)27-8-6-15(7-9-27)21-18(12-24-26-21)16-4-3-5-17(23)11-16/h3-5,10-12,15H,6-9H2,1-2H3,(H,24,26)(H,25,28)
• InChIKey: XBBXNKXIYACYRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.780616
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.112831
• LogD (pH = 7.4): 2.1128795
• Log P: 2.1128976
• 摩尔折射率: 112.7246 cm^3
• 极化性: 42.153473 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: 1.92
• LOG S: -3.71
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 3