1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4,4-difluoropiperidine

• ChemBase ID: 643494
• Molecular Formular: C18H22F2N2O3
• Molecular Mass: 352.3756864
• Monoisotopic Mass: 352.15984901
• SMILES: c1(nc(c(o1)C)CN1CCC(CC1)(F)F)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nc(c(o1)C)CN1CCC(CC1)(F)F)OC
• InChI: InChI=1S/C18H22F2N2O3/c1-12-15(11-22-8-6-18(19,20)7-9-22)21-17(25-12)14-10-13(23-2)4-5-16(14)24-3/h4-5,10H,6-9,11H2,1-3H3
• InChIKey: GKGYBHSNNPWYAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 34.691204 Å^3
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4390174
• LogD (pH = 7.4): 2.780338
• Log P: 2.916719
• Molar Refractivity: 99.5682 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0
• Log P: 2.12
• LOG S: -2.57