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

• ChemBase ID: 554800
• Molecular Formular: C25H30N2O3
• Molecular Mass: 406.5173
• Monoisotopic Mass: 406.22564283
• SMILES: c1(nc(c(o1)C)CN1CCC(Cc2ccccc2)CC1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1c1oc(c(n1)CN1CCC(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C25H30N2O3/c1-18-22(26-25(30-18)21-10-7-11-23(28-2)24(21)29-3)17-27-14-12-20(13-15-27)16-19-8-5-4-6-9-19/h4-11,20H,12-17H2,1-3H3
• InChIKey: CHWHPDXFXKYRGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.028371
• LogD (pH = 7.4): 3.7987814
• Log P: 4.5627527
• Molar Refractivity: 129.3522 cm^3
• Polarizability: 46.60627 Å^3
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.27
• LOG S: -4.75
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 5