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

• ChemBase ID: 722083
• Molecular Formular: C17H21N5O
• Molecular Mass: 311.38154
• Monoisotopic Mass: 311.17461032
• SMILES: n1c(noc1CCC1CN(CCC1)C)c1cc2nc[nH]c2cc1
• Canonical SMILES: CN1CCCC(C1)CCc1onc(n1)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C17H21N5O/c1-22-8-2-3-12(10-22)4-7-16-20-17(21-23-16)13-5-6-14-15(9-13)19-11-18-14/h5-6,9,11-12H,2-4,7-8,10H2,1H3,(H,18,19)
• InChIKey: CQXDEWMASYLZQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.5167055
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.76889867
• LogD (pH = 7.4): 1.1298752
• Log P: 2.7625031
• Molar Refractivity: 100.2618 cm^3
• Polarizability: 35.493637 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: 2.68
• LOG S: -2.74
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 4