1-{4-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-2-methoxyethan-1-one

• ChemBase ID: 568882
• Molecular Formular: C17H19N5O3
• Molecular Mass: 341.36446
• Monoisotopic Mass: 341.14878949
• SMILES: n1c(noc1C1CCN(C(=O)COC)CC1)c1cc2nc[nH]c2cc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)c1onc(n1)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C17H19N5O3/c1-24-9-15(23)22-6-4-11(5-7-22)17-20-16(21-25-17)12-2-3-13-14(8-12)19-10-18-13/h2-3,8,10-11H,4-7,9H2,1H3,(H,18,19)
• InChIKey: FIVDFDJRDFXATN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-2-methoxyethan-1-one
• IUPAC Traditional name: 1-{4-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-2-methoxyethanone
• Synonyms: 5-{5-[1-(methoxyacetyl)-4-piperidinyl]-1,2,4-oxadiazol-3-yl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.507614
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9065056
• LogD (pH = 7.4): 1.1565384
• Log P: 1.1612928
• Molar Refractivity: 101.8873 cm^3
• Polarizability: 35.947456 Å^3
• Polar Surface Area: 97.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.29
• LOG S: -2.78
• Polar Surface Area: 97.14 Å^2
• Rotatable Bonds: 4