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

• ChemBase ID: 433322
• Molecular Formular: C17H21N5O
• Molecular Mass: 311.38154
• Monoisotopic Mass: 311.17461032
• SMILES: n1c(noc1CC1CCN(CC1)CC)c1cc2nc[nH]c2cc1
• Canonical SMILES: CCN1CCC(CC1)Cc1onc(n1)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C17H21N5O/c1-2-22-7-5-12(6-8-22)9-16-20-17(21-23-16)13-3-4-14-15(10-13)19-11-18-14/h3-4,10-12H,2,5-9H2,1H3,(H,18,19)
• InChIKey: MJOZJYGJNXWALP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.516445
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.88183874
• LogD (pH = 7.4): 1.0369831
• Log P: 2.6190782
• Molar Refractivity: 100.4864 cm^3
• Polarizability: 35.49361 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.85
• LOG S: -2.89
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 4