1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(2-methoxyphenoxy)piperidine

• ChemBase ID: 500822
• Molecular Formular: C25H30N2O4
• Molecular Mass: 422.5167
• Monoisotopic Mass: 422.22055745
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN1CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccc(cc1C)c1oc(c(n1)CN1CCC(CC1)Oc1ccccc1OC)C
• InChI: InChI=1S/C25H30N2O4/c1-17-15-19(9-10-22(17)28-3)25-26-21(18(2)30-25)16-27-13-11-20(12-14-27)31-24-8-6-5-7-23(24)29-4/h5-10,15,20H,11-14,16H2,1-4H3
• InChIKey: LQXALVTWFCLPKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 130.991 cm^3
• Polarizability: 47.263573 Å^3
• Polar Surface Area: 56.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1407835
• LogD (pH = 7.4): 3.7234232
• Log P: 4.0126276

供应商提供(Chembridge)

• Polar Surface Area: 56.96 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 0
• Log P: 4.16
• LOG S: -4.77