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

• ChemBase ID: 438177
• Molecular Formular: C21H23F3N2O3
• Molecular Mass: 408.4141296
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(3-methylfuran-2-carbonyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
• IUPAC Traditional name: 3-[1-(3-methylfuran-2-carbonyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
• Synonyms: 3-[1-(3-methyl-2-furoyl)-3-piperidinyl]-N-[4-(trifluoromethyl)phenyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.151674
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.941291
• LogD (pH = 7.4): 3.941291
• Log P: 3.941291
• Molar Refractivity: 104.0939 cm^3
• Polarizability: 37.728783 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.79
• LOG S: -6.58
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 5