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

• ChemBase ID: 502260
• Molecular Formular: C24H29N3O3
• Molecular Mass: 407.50536
• Monoisotopic Mass: 407.2208918
• SMILES: n1c(onc1CCc1ccccc1)CN1CC(COc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)Cc1onc(n1)CCc1ccccc1
• InChI: InChI=1S/C24H29N3O3/c1-28-21-10-5-11-22(15-21)29-18-20-9-6-14-27(16-20)17-24-25-23(26-30-24)13-12-19-7-3-2-4-8-19/h2-5,7-8,10-11,15,20H,6,9,12-14,16-18H2,1H3
• InChIKey: FHWKWBHVBGSPCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1174445
• LogD (pH = 7.4): 4.418518
• Log P: 4.539817
• Molar Refractivity: 117.6577 cm^3
• Polarizability: 45.03242 Å^3
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.18
• LOG S: -4.39
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 8