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

• ChemBase ID: 491247
• Molecular Formular: C25H30N2O4
• Molecular Mass: 422.5167
• Monoisotopic Mass: 422.22055745
• SMILES: c1(nc(c(o1)C)CN1C(c2cc(OC)ccc2)CCCC1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1cccc(c1)C1CCCCN1Cc1nc(oc1C)c1cccc(c1OC)OC
• InChI: InChI=1S/C25H30N2O4/c1-17-21(26-25(31-17)20-11-8-13-23(29-3)24(20)30-4)16-27-14-6-5-12-22(27)18-9-7-10-19(15-18)28-2/h7-11,13,15,22H,5-6,12,14,16H2,1-4H3
• InChIKey: LAOHQJQXTOKLMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-(3-methoxyphenyl)piperidine
• IUPAC Traditional name: 1-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-(3-methoxyphenyl)piperidine
• Synonyms: 1-{[2-(2,3-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): 2.1984434
• LogD (pH = 7.4): 3.8861995
• Log P: 4.32393
• Molar Refractivity: 130.8536 cm^3
• Polarizability: 47.343933 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: 4.01
• LOG S: -3.59
• Polar Surface Area: 56.96 Å^2
• Rotatable Bonds: 4