N-(2-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)methanesulfonamide

• ChemBase编号: 633812
• 分子式: C17H21FN4O3S
• 平均质量: 380.4370432
• 单一同位素质量: 380.13183977
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)CNS(=O)(=O)C)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)CNS(=O)(=O)C
• InChI: InChI=1S/C17H21FN4O3S/c1-26(24,25)20-11-16(23)22-7-5-12(6-8-22)17-15(10-19-21-17)13-3-2-4-14(18)9-13/h2-4,9-10,12,20H,5-8,11H2,1H3,(H,19,21)
• InChIKey: HOIAXLAWSJOHOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)methanesulfonamide
• IUPAC传统名: N-(2-{4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-2-oxoethyl)methanesulfonamide
• 别名: N-(2-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.971649
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.014088545
• LogD (pH = 7.4): 0.0131362695
• Log P: 0.01416726
• 摩尔折射率: 96.4439 cm^3
• 极化性: 38.31029 Å^3
• 极化表面积: 95.16 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: 4
• 质子供体: 2
• Log P: 1.32
• LOG S: -3.1
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 4