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

• ChemBase编号: 852665
• 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)N1CCC(c2c(c3cc(F)ccc3)cn[nH]2)CC1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)c1ccc(n(c1=O)C)C
• InChI: InChI=1S/C22H23FN4O2/c1-14-6-7-18(21(28)26(14)2)22(29)27-10-8-15(9-11-27)20-19(13-24-25-20)16-4-3-5-17(23)12-16/h3-7,12-13,15H,8-11H2,1-2H3,(H,24,25)
• InChIKey: CIRKIVKIBWFRIU-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}-1,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-{4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}-1,6-dimethylpyridin-2-one
• 别名: 3-({4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)-1,6-dimethylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.982627
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8775449
• LogD (pH = 7.4): 1.8776102
• Log P: 1.8776112
• 摩尔折射率: 112.2311 cm^3
• 极化性: 42.153473 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: 2.09
• LOG S: -3.86
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 3