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

• ChemBase ID: 367129
• Molecular Formular: C25H30N2O4
• Molecular Mass: 422.5167
• Monoisotopic Mass: 422.22055745
• SMILES: c1(nc(c(o1)C)CN1C(c2cc(OC)ccc2)CCCC1)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)c1oc(c(n1)CN1CCCCC1c1cccc(c1)OC)C
• InChI: InChI=1S/C25H30N2O4/c1-17-22(26-25(31-17)21-12-11-20(29-3)15-24(21)30-4)16-27-13-6-5-10-23(27)18-8-7-9-19(14-18)28-2/h7-9,11-12,14-15,23H,5-6,10,13,16H2,1-4H3
• InChIKey: YWIGEJCLONLBBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2021818
• LogD (pH = 7.4): 3.88869
• Log P: 4.32393
• Molar Refractivity: 130.8536 cm^3
• Polarizability: 47.339363 Å^3
• Polar Surface Area: 56.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.36
• LOG S: -3.61
• Polar Surface Area: 56.96 Å^2
• Rotatable Bonds: 4