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

• ChemBase ID: 558765
• Molecular Formular: C25H30N2O4
• Molecular Mass: 422.5167
• Monoisotopic Mass: 422.22055745
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)OC)C)CN1CC(OCc2ccccc2)CCC1
• Canonical SMILES: COc1cc(ccc1OC)c1oc(c(n1)CN1CCCC(C1)OCc1ccccc1)C
• InChI: InChI=1S/C25H30N2O4/c1-18-22(26-25(31-18)20-11-12-23(28-2)24(14-20)29-3)16-27-13-7-10-21(15-27)30-17-19-8-5-4-6-9-19/h4-6,8-9,11-12,14,21H,7,10,13,15-17H2,1-3H3
• InChIKey: PXVRGKHWKMKWIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8939179
• LogD (pH = 7.4): 3.5716336
• Log P: 3.990057
• Molar Refractivity: 130.8329 cm^3
• Polarizability: 47.35282 Å^3
• Polar Surface Area: 56.96 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.24
• LOG S: -4.32
• Polar Surface Area: 56.96 Å^2
• Rotatable Bonds: 6