N-[1-(3,5-difluorophenyl)ethyl]-2-[methyl(piperidin-4-yl)amino]acetamide

• ChemBase ID: 585515
• Molecular Formular: C16H23F2N3O
• Molecular Mass: 311.3701264
• Monoisotopic Mass: 311.18091881
• SMILES: C(=O)(NC(c1cc(cc(c1)F)F)C)CN(C1CCNCC1)C
• Canonical SMILES: O=C(NC(c1cc(F)cc(c1)F)C)CN(C1CCNCC1)C
• InChI: InChI=1S/C16H23F2N3O/c1-11(12-7-13(17)9-14(18)8-12)20-16(22)10-21(2)15-3-5-19-6-4-15/h7-9,11,15,19H,3-6,10H2,1-2H3,(H,20,22)
• InChIKey: YUIBSPAXAZIAIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3,5-difluorophenyl)ethyl]-2-[methyl(piperidin-4-yl)amino]acetamide
• IUPAC Traditional name: N-[1-(3,5-difluorophenyl)ethyl]-2-[methyl(piperidin-4-yl)amino]acetamide
• Synonyms: N~1~-[1-(3,5-difluorophenyl)ethyl]-N~2~-methyl-N~2~-piperidin-4-ylglycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.097482
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.1649108
• LogD (pH = 7.4): -1.5967797
• Log P: 1.1550964
• Molar Refractivity: 82.4122 cm^3
• Polarizability: 31.62437 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.75
• LOG S: -2.96
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5