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

• ChemBase编号: 725604
• 分子式: C21H22FN5O
• 平均质量: 379.4306832
• 单一同位素质量: 379.18083857
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)c2nc(nc(c2)C)C)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C21H22FN5O/c1-13-10-19(25-14(2)24-13)21(28)27-8-6-15(7-9-27)20-18(12-23-26-20)16-4-3-5-17(22)11-16/h3-5,10-12,15H,6-9H2,1-2H3,(H,23,26)
• InChIKey: AYTNFPIIDPFNLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.982627
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.565353
• LogD (pH = 7.4): 2.5655215
• Log P: 2.5655236
• 摩尔折射率: 106.2181 cm^3
• 极化性: 40.390297 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -4.0
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3