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

• ChemBase ID: 765224
• Molecular Formular: C24H28N2O3
• Molecular Mass: 392.49072
• Monoisotopic Mass: 392.20999277
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)OC)C)CN1CC(c2ccccc2)CCC1
• Canonical SMILES: COc1cc(ccc1OC)c1oc(c(n1)CN1CCCC(C1)c1ccccc1)C
• InChI: InChI=1S/C24H28N2O3/c1-17-21(16-26-13-7-10-20(15-26)18-8-5-4-6-9-18)25-24(29-17)19-11-12-22(27-2)23(14-19)28-3/h4-6,8-9,11-12,14,20H,7,10,13,15-16H2,1-3H3
• InChIKey: KBUOETHZDPGIJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2338102
• LogD (pH = 7.4): 2.962368
• Log P: 4.196138
• Molar Refractivity: 124.6742 cm^3
• Polarizability: 44.753265 Å^3
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.46
• LOG S: -4.66
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 4