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

• ChemBase编号: 857581
• 分子式: C21H21FN4O2
• 平均质量: 380.4154432
• 单一同位素质量: 380.16485415
• SMILES: c1(C(=O)N2CC(c3c(c4ccc(cc4)F)cn[nH]3)CCC2)c(=O)cc([nH]c1)C
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1c[nH]c(cc1=O)C
• InChI: InChI=1S/C21H21FN4O2/c1-13-9-19(27)18(10-23-13)21(28)26-8-2-3-15(12-26)20-17(11-24-25-20)14-4-6-16(22)7-5-14/h4-7,9-11,15H,2-3,8,12H2,1H3,(H,23,27)(H,24,25)
• InChIKey: LWSNCMDYIGLCAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.121153
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9523149
• LogD (pH = 7.4): 1.9523729
• Log P: 1.9523816
• 摩尔折射率: 106.8067 cm^3
• 极化性: 40.311253 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: 1.25
• LOG S: -3.04
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 3