3-[1-(2-methylfuran-3-carbonyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide

• ChemBase编号: 766267
• 分子式: C21H23F3N2O3
• 平均质量: 408.4141296
• 单一同位素质量: 408.16607727
• SMILES: c1(C(=O)N2CC(CCC(=O)Nc3ccc(C(F)(F)F)cc3)CCC2)c(occ1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)CCC1CCCN(C1)C(=O)c1ccoc1C
• InChI: InChI=1S/C21H23F3N2O3/c1-14-18(10-12-29-14)20(28)26-11-2-3-15(13-26)4-9-19(27)25-17-7-5-16(6-8-17)21(22,23)24/h5-8,10,12,15H,2-4,9,11,13H2,1H3,(H,25,27)
• InChIKey: RRXGSPKLMMPSNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-methylfuran-3-carbonyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
• IUPAC传统名: 3-[1-(2-methylfuran-3-carbonyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
• 别名: 3-[1-(2-methyl-3-furoyl)-3-piperidinyl]-N-[4-(trifluoromethyl)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.151674
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.70743
• LogD (pH = 7.4): 3.70743
• Log P: 3.70743
• 摩尔折射率: 104.3249 cm^3
• 极化性: 37.728 Å^3
• 极化表面积: 62.55 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: 1
• Log P: 3.79
• LOG S: -6.23
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5