2-(1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)-1H-1,3-benzodiazole

• ChemBase ID: 617156
• Molecular Formular: C28H27N5O
• Molecular Mass: 449.54688
• Monoisotopic Mass: 449.22156051
• SMILES: c1(nc(on1)CN1CC(c2nc3c([nH]2)cccc3)CCC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C(c1ccccc1)c1noc(n1)CN1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C28H27N5O/c1-3-10-20(11-4-1)26(21-12-5-2-6-13-21)28-31-25(34-32-28)19-33-17-9-14-22(18-33)27-29-23-15-7-8-16-24(23)30-27/h1-8,10-13,15-16,22,26H,9,14,17-19H2,(H,29,30)
• InChIKey: MVCCTTGYQJQMBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)-1H-1,3-benzodiazole
• Synonyms: 2-(1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-piperidinyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.281859
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.676988
• LogD (pH = 7.4): 5.5248566
• Log P: 5.802402
• Molar Refractivity: 133.553 cm^3
• Polarizability: 52.090996 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.55
• LOG S: -6.56
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 6