3-(4-methylphenoxymethyl)-1-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine

• ChemBase ID: 544109
• Molecular Formular: C24H29N3O2
• Molecular Mass: 391.50596
• Monoisotopic Mass: 391.22597718
• SMILES: n1c(onc1CCc1ccccc1)CN1CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)Cc1onc(n1)CCc1ccccc1
• InChI: InChI=1S/C24H29N3O2/c1-19-9-12-22(13-10-19)28-18-21-8-5-15-27(16-21)17-24-25-23(26-29-24)14-11-20-6-3-2-4-7-20/h2-4,6-7,9-10,12-13,21H,5,8,11,14-18H2,1H3
• InChIKey: APMCLBPOMLXIJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylphenoxymethyl)-1-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• IUPAC Traditional name: 3-(4-methylphenoxymethyl)-1-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• Synonyms: 3-[(4-methylphenoxy)methyl]-1-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7753084
• LogD (pH = 7.4): 5.104397
• Log P: 5.2357078
• Molar Refractivity: 116.2357 cm^3
• Polarizability: 44.283195 Å^3
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.59
• LOG S: -5.22
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 8