N-[2-(2-fluorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide

• ChemBase编号: 362284
• 分子式: C25H31FN2O3
• 平均质量: 426.5236432
• 单一同位素质量: 426.23187108
• SMILES: c1(C(=O)N(C(Cc2c(F)cccc2)C2CCN(C(=O)C3(CC3)C)CC2)C)c(occ1)C
• Canonical SMILES: Fc1ccccc1CC(N(C(=O)c1ccoc1C)C)C1CCN(CC1)C(=O)C1(C)CC1
• InChI: InChI=1S/C25H31FN2O3/c1-17-20(10-15-31-17)23(29)27(3)22(16-19-6-4-5-7-21(19)26)18-8-13-28(14-9-18)24(30)25(2)11-12-25/h4-7,10,15,18,22H,8-9,11-14,16H2,1-3H3
• InChIKey: HWFNZZHADAYWPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide
• 别名: N-(2-(2-fluorophenyl)-1-{1-[(1-methylcyclopropyl)carbonyl]-4-piperidinyl}ethyl)-N,2-dimethyl-3-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8767593
• LogD (pH = 7.4): 3.8767602
• Log P: 3.8767602
• 摩尔折射率: 118.2876 cm^3
• 极化性: 44.75809 Å^3
• 极化表面积: 53.76 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: 3
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.88
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6