1-{[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine

• ChemBase ID: 628688
• Molecular Formular: C20H22F2N4O2
• Molecular Mass: 388.4110864
• Monoisotopic Mass: 388.1710824
• SMILES: c1(nc(c(o1)C)CN1CCC(Cc2nc(on2)C)CC1)c1c(c(F)ccc1)F
• Canonical SMILES: Cc1onc(n1)CC1CCN(CC1)Cc1nc(oc1C)c1cccc(c1F)F
• InChI: InChI=1S/C20H22F2N4O2/c1-12-17(24-20(27-12)15-4-3-5-16(21)19(15)22)11-26-8-6-14(7-9-26)10-18-23-13(2)28-25-18/h3-5,14H,6-11H2,1-2H3
• InChIKey: PADXDJZSWDLASG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine
• IUPAC Traditional name: 1-{[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine
• Synonyms: 1-{[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 111.5245 cm^3
• Polarizability: 37.839638 Å^3
• Polar Surface Area: 68.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3890493
• LogD (pH = 7.4): 3.080634
• Log P: 3.5162349

供应商提供(Chembridge)

• Polar Surface Area: 68.19 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 0
• Log P: 2.46
• LOG S: -3.12