4-{[3-(2,5-difluorobenzoyl)piperidin-1-yl]methyl}-5-ethylfuran-2-carboxamide

• ChemBase编号: 631917
• 分子式: C20H22F2N2O3
• 平均质量: 376.3970864
• 单一同位素质量: 376.15984901
• SMILES: c1(cc(oc1CC)C(=O)N)CN1CC(C(=O)c2c(ccc(c2)F)F)CCC1
• Canonical SMILES: CCc1oc(cc1CN1CCCC(C1)C(=O)c1cc(F)ccc1F)C(=O)N
• InChI: InChI=1S/C20H22F2N2O3/c1-2-17-13(8-18(27-17)20(23)26)11-24-7-3-4-12(10-24)19(25)15-9-14(21)5-6-16(15)22/h5-6,8-9,12H,2-4,7,10-11H2,1H3,(H2,23,26)
• InChIKey: AYQPTULZMSDRNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(2,5-difluorobenzoyl)piperidin-1-yl]methyl}-5-ethylfuran-2-carboxamide
• IUPAC传统名: 4-{[3-(2,5-difluorobenzoyl)piperidin-1-yl]methyl}-5-ethylfuran-2-carboxamide
• 别名: 4-{[3-(2,5-difluorobenzoyl)piperidin-1-yl]methyl}-5-ethyl-2-furamide

理论计算性质

JChem

• Acid pKa: 13.778234
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4147062
• LogD (pH = 7.4): 2.6999667
• Log P: 2.8162742
• 摩尔折射率: 98.2215 cm^3
• 极化性: 36.400703 Å^3
• 极化表面积: 76.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.81
• 极化表面积: 76.54 Å^2
• 可自由旋转的化学键: 6