N-[(3,4-difluorophenyl)methyl]-3-[1-(5-methoxyfuran-2-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 729116
• Molecular Formular: C21H24F2N2O4
• Molecular Mass: 406.4230664
• Monoisotopic Mass: 406.1704137
• SMILES: c1(C(=O)N2CC(CCC(=O)NCc3cc(c(cc3)F)F)CCC2)oc(cc1)OC
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCCC(C1)CCC(=O)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H24F2N2O4/c1-28-20-9-7-18(29-20)21(27)25-10-2-3-14(13-25)5-8-19(26)24-12-15-4-6-16(22)17(23)11-15/h4,6-7,9,11,14H,2-3,5,8,10,12-13H2,1H3,(H,24,26)
• InChIKey: KUCKIBCIVFKLSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-difluorophenyl)methyl]-3-[1-(5-methoxyfuran-2-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(3,4-difluorophenyl)methyl]-3-[1-(5-methoxyfuran-2-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(3,4-difluorobenzyl)-3-[1-(5-methoxy-2-furoyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.719815
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4739494
• LogD (pH = 7.4): 2.4739494
• Log P: 2.4739497
• Molar Refractivity: 102.2825 cm^3
• Polarizability: 38.679012 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.19
• LOG S: -5.41
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 6