2-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-N,N-dimethylpyridine-3-carboxamide

• ChemBase编号: 430349
• 分子式: C22H24FN5O
• 平均质量: 393.4572632
• 单一同位素质量: 393.19648863
• SMILES: c1(c(N2CCC(c3c(c4cc(F)ccc4)cn[nH]3)CC2)nccc1)C(=O)N(C)C
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)c1ncccc1C(=O)N(C)C
• InChI: InChI=1S/C22H24FN5O/c1-27(2)22(29)18-7-4-10-24-21(18)28-11-8-15(9-12-28)20-19(14-25-26-20)16-5-3-6-17(23)13-16/h3-7,10,13-15H,8-9,11-12H2,1-2H3,(H,25,26)
• InChIKey: WTSKEAZVKLRIDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 1.97
• LOG S: -3.75
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3

JChem

• LogD (pH = 5.5): 2.8193629
• LogD (pH = 7.4): 2.9612427
• Log P: 2.9634151
• 摩尔折射率: 113.2951 cm^3
• 极化性: 42.48641 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
• Acid pKa: 14.348423
• 质子受体: 4
• 质子供体: 1