N-[(3,4-difluorophenyl)methyl]-3-[1-(2-methylfuran-3-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 861074
• Molecular Formular: C21H24F2N2O3
• Molecular Mass: 390.4236664
• Monoisotopic Mass: 390.17549908
• SMILES: c1(C(=O)N2CC(CCC(=O)NCc3cc(c(cc3)F)F)CCC2)c(occ1)C
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)c1ccoc1C
• InChI: InChI=1S/C21H24F2N2O3/c1-14-17(8-10-28-14)21(27)25-9-2-3-15(13-25)5-7-20(26)24-12-16-4-6-18(22)19(23)11-16/h4,6,8,10-11,15H,2-3,5,7,9,12-13H2,1H3,(H,24,26)
• InChIKey: KJMJRXXASRJLBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8029585
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8218899
• LogD (pH = 7.4): 2.8218899
• Log P: 2.82189
• Molar Refractivity: 101.8382 cm^3
• Polarizability: 37.87176 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: 2.47
• LOG S: -5.11
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 6