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

• ChemBase编号: 438177
• 分子式: C21H23F3N2O3
• 平均质量: 408.4141296
• 单一同位素质量: 408.16607727
• SMILES: C(=O)(c1c(cco1)C)N1CC(CCC(=O)Nc2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)CCC1CCCN(C1)C(=O)c1occc1C
• InChI: InChI=1S/C21H23F3N2O3/c1-14-10-12-29-19(14)20(28)26-11-2-3-15(13-26)4-9-18(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: VGJHIKZTRHKDLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-methylfuran-2-carbonyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
• IUPAC传统名: 3-[1-(3-methylfuran-2-carbonyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
• 别名: 3-[1-(3-methyl-2-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): 3.941291
• LogD (pH = 7.4): 3.941291
• Log P: 3.941291
• 摩尔折射率: 104.0939 cm^3
• 极化性: 37.728783 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: -6.58
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5