N-{1-[1-(2,2-difluoroethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenoxypropanamide

• ChemBase编号: 704297
• 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)CCOc1ccccc1
• Canonical SMILES: FC(CN1CCC(CC1)n1nccc1NC(=O)CCOc1ccccc1)F
• InChI: InChI=1S/C19H24F2N4O2/c20-17(21)14-24-11-7-15(8-12-24)25-18(6-10-22-25)23-19(26)9-13-27-16-4-2-1-3-5-16/h1-6,10,15,17H,7-9,11-14H2,(H,23,26)
• InChIKey: JFGREXSFGNGAHF-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}-3-phenoxypropanamide
• IUPAC传统名: N-{2-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrazol-3-yl}-3-phenoxypropanamide
• 别名: N-{1-[1-(2,2-difluoroethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 13.469345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5108887
• LogD (pH = 7.4): 1.964827
• Log P: 1.9751655
• 摩尔折射率: 109.7507 cm^3
• 极化性: 37.21107 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.31
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7