1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

• ChemBase ID: 714483
• Molecular Formular: C27H31N5O
• Molecular Mass: 441.56794
• Monoisotopic Mass: 441.25286064
• SMILES: c1(nc(on1)CN1C(CCn2c(ncc2)C)CCCC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: Cc1nccn1CCC1CCCCN1Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H31N5O/c1-21-28-16-19-31(21)18-15-24-14-8-9-17-32(24)20-25-29-27(30-33-25)26(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-7,10-13,16,19,24,26H,8-9,14-15,17-18,20H2,1H3
• InChIKey: SBYKHNLZKGQTON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine
• IUPAC Traditional name: 1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-[2-(2-methylimidazol-1-yl)ethyl]piperidine
• Synonyms: 1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8474674
• LogD (pH = 7.4): 4.325818
• Log P: 4.9153996
• Molar Refractivity: 131.6184 cm^3
• Polarizability: 50.00353 Å^3
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.18
• LOG S: -5.13
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 8