1-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-3-phenylpiperidine

• ChemBase ID: 415948
• Molecular Formular: C20H20ClN3O
• Molecular Mass: 353.8453
• Monoisotopic Mass: 353.12948996
• SMILES: n1c(noc1CN1CC(c2ccccc2)CCC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1noc(n1)CN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C20H20ClN3O/c21-18-10-4-8-16(12-18)20-22-19(25-23-20)14-24-11-5-9-17(13-24)15-6-2-1-3-7-15/h1-4,6-8,10,12,17H,5,9,11,13-14H2
• InChIKey: ILJWZMYJAWUNOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-3-phenylpiperidine
• IUPAC Traditional name: 1-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-3-phenylpiperidine
• Synonyms: 1-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-3-phenylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5478468
• LogD (pH = 7.4): 4.3353324
• Log P: 5.1448917
• Molar Refractivity: 111.4683 cm^3
• Polarizability: 38.94135 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.89
• LOG S: -4.7
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 4