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

• ChemBase编号: 565483
• 分子式: C21H21FN4O2
• 平均质量: 380.4154432
• 单一同位素质量: 380.16485415
• SMILES: c1(C(=O)N2CCC(c3c(c4cc(F)ccc4)cn[nH]3)CC2)c(=O)cc([nH]c1)C
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)c1c[nH]c(cc1=O)C
• InChI: InChI=1S/C21H21FN4O2/c1-13-9-19(27)18(11-23-13)21(28)26-7-5-14(6-8-26)20-17(12-24-25-20)15-3-2-4-16(22)10-15/h2-4,9-12,14H,5-8H2,1H3,(H,23,27)(H,24,25)
• InChIKey: ASJZMNRVFKCBED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.117754
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9107586
• LogD (pH = 7.4): 1.9108161
• Log P: 1.9108249
• 摩尔折射率: 106.9055 cm^3
• 极化性: 40.31408 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: 1.33
• LOG S: -3.11
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 3