4-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-N,N-dimethyl-4-oxobutanamide

• ChemBase编号: 741706
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: c1(c(c2ccc(cc2)F)cn[nH]1)C1CN(C(=O)CCC(=O)N(C)C)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)CCC(=O)N(C)C
• InChI: InChI=1S/C20H25FN4O2/c1-24(2)18(26)9-10-19(27)25-11-3-4-15(13-25)20-17(12-22-23-20)14-5-7-16(21)8-6-14/h5-8,12,15H,3-4,9-11,13H2,1-2H3,(H,22,23)
• InChIKey: POBNRSAMWDKZBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.369988
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1311743
• LogD (pH = 7.4): 1.1312398
• Log P: 1.1312407
• 摩尔折射率: 102.4495 cm^3
• 极化性: 39.68389 Å^3
• 极化表面积: 69.3 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: 1.62
• LOG S: -3.3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5