1-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N,N-diethylpiperidine-3-carboxamide

• ChemBase ID: 562661
• Molecular Formular: C21H27F2N3O2
• Molecular Mass: 391.4547864
• Monoisotopic Mass: 391.20713356
• SMILES: c1(nc(c(o1)C)CN1CC(C(=O)N(CC)CC)CCC1)c1c(ccc(c1)F)F
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1nc(oc1C)c1cc(F)ccc1F)CC
• InChI: InChI=1S/C21H27F2N3O2/c1-4-26(5-2)21(27)15-7-6-10-25(12-15)13-19-14(3)28-20(24-19)17-11-16(22)8-9-18(17)23/h8-9,11,15H,4-7,10,12-13H2,1-3H3
• InChIKey: KGPJWTCKJWWUNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N,N-diethylpiperidine-3-carboxamide
• IUPAC Traditional name: 1-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N,N-diethylpiperidine-3-carboxamide
• Synonyms: 1-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N,N-diethyl-3-piperidinecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 3.6
• LOG S: -3.18

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.63978446
• LogD (pH = 7.4): 2.393334
• Log P: 3.0307848
• Molar Refractivity: 114.8127 cm^3
• Polarizability: 39.970005 Å^3
• Polar Surface Area: 49.58 Å^2