N-{1-[1-(2,2-difluoroethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methoxy-2-phenylacetamide

• ChemBase编号: 860839
• 分子式: C19H24F2N4O2
• 平均质量: 378.4162664
• 单一同位素质量: 378.18673247
• SMILES: c1(n(ncc1)C1CCN(CC(F)F)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)CC(F)F
• InChI: InChI=1S/C19H24F2N4O2/c1-27-18(14-5-3-2-4-6-14)19(26)23-17-7-10-22-25(17)15-8-11-24(12-9-15)13-16(20)21/h2-7,10,15-16,18H,8-9,11-13H2,1H3,(H,23,26)
• InChIKey: OMKNEPHSXMYBGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.707687
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5199358
• LogD (pH = 7.4): 1.9732403
• Log P: 1.983557
• 摩尔折射率: 109.9005 cm^3
• 极化性: 37.21927 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.24
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6