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

• ChemBase ID: 346081
• Molecular Formular: C23H27N3O4
• Molecular Mass: 409.47818
• Monoisotopic Mass: 409.20015636
• SMILES: n1c(onc1COc1ccccc1)CN1CC(COc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)OCC1CCCN(C1)Cc1onc(n1)COc1ccccc1
• InChI: InChI=1S/C23H27N3O4/c1-27-19-9-11-21(12-10-19)28-16-18-6-5-13-26(14-18)15-23-24-22(25-30-23)17-29-20-7-3-2-4-8-20/h2-4,7-12,18H,5-6,13-17H2,1H3
• InChIKey: SCIGNYGNHXBDHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenoxymethyl)-1-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• IUPAC Traditional name: 3-(4-methoxyphenoxymethyl)-1-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• Synonyms: 3-[(4-methoxyphenoxy)methyl]-1-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.5022633
• LogD (pH = 7.4): 3.7084453
• Log P: 3.8015997
• Molar Refractivity: 114.2969 cm^3
• Polarizability: 44.026394 Å^3
• Polar Surface Area: 69.85 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.65
• LOG S: -3.36
• Polar Surface Area: 69.85 Å^2
• Rotatable Bonds: 8