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

• ChemBase ID: 848430
• Molecular Formular: C18H22F2N2O2
• Molecular Mass: 336.3762864
• Monoisotopic Mass: 336.16493439
• SMILES: c1(nc(c(o1)C)CN1CCC(CC1)COC)c1c(cc(cc1)F)F
• Canonical SMILES: COCC1CCN(CC1)Cc1nc(oc1C)c1ccc(cc1F)F
• InChI: InChI=1S/C18H22F2N2O2/c1-12-17(10-22-7-5-13(6-8-22)11-23-2)21-18(24-12)15-4-3-14(19)9-16(15)20/h3-4,9,13H,5-8,10-11H2,1-2H3
• InChIKey: KSFJQWMGGQGTQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.53026915
• LogD (pH = 7.4): 2.2745116
• Log P: 2.869528
• Molar Refractivity: 98.7655 cm^3
• Polarizability: 33.927692 Å^3
• Polar Surface Area: 38.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.58
• LOG S: -3.63
• Polar Surface Area: 38.5 Å^2
• Rotatable Bonds: 4