6-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-N,N-dimethylpyridine-3-carboxamide

• ChemBase编号: 430462
• 分子式: C22H24FN5O
• 平均质量: 393.4572632
• 单一同位素质量: 393.19648863
• SMILES: c1(c([nH]nc1)C1CCN(c2ncc(C(=O)N(C)C)cc2)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)c1ccc(cn1)C(=O)N(C)C
• InChI: InChI=1S/C22H24FN5O/c1-27(2)22(29)17-6-7-20(24-13-17)28-10-8-15(9-11-28)21-19(14-25-26-21)16-4-3-5-18(23)12-16/h3-7,12-15H,8-11H2,1-2H3,(H,25,26)
• InChIKey: JVUBZRPUXRAUCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-N,N-dimethylpyridine-3-carboxamide
• IUPAC传统名: 6-{4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-N,N-dimethylpyridine-3-carboxamide
• 别名: 6-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-N,N-dimethylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.348424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.875354
• LogD (pH = 7.4): 2.9621792
• Log P: 2.9634151
• 摩尔折射率: 113.2951 cm^3
• 极化性: 42.484623 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -4.17
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4