5-({4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-N,N-dimethylpyridin-2-amine

• ChemBase编号: 406457
• 分子式: C22H26FN5
• 平均质量: 379.4737432
• 单一同位素质量: 379.21722408
• SMILES: c1(c([nH]nc1)C1CCN(Cc2cnc(N(C)C)cc2)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C22H26FN5/c1-27(2)21-7-6-16(13-24-21)15-28-10-8-17(9-11-28)22-20(14-25-26-22)18-4-3-5-19(23)12-18/h3-7,12-14,17H,8-11,15H2,1-2H3,(H,25,26)
• InChIKey: FIGHGXGWWVGBHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-N,N-dimethylpyridin-2-amine
• IUPAC传统名: 5-({4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}methyl)-N,N-dimethylpyridin-2-amine
• 别名: 5-({4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-N,N-dimethylpyridin-2-amine

理论计算性质

JChem

• Acid pKa: 14.348535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.62024546
• LogD (pH = 7.4): 2.3678515
• Log P: 3.6068194
• 摩尔折射率: 112.966 cm^3
• 极化性: 43.02464 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -3.62
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 5