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

• ChemBase ID: 324265
• Molecular Formular: C20H20N6O
• Molecular Mass: 360.4124
• Monoisotopic Mass: 360.16985929
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(c2ncc(c3nc(no3)C)cc2)CCC1
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H20N6O/c1-13-22-20(27-25-13)14-8-9-18(21-11-14)26-10-4-5-15(12-26)19-23-16-6-2-3-7-17(16)24-19/h2-3,6-9,11,15H,4-5,10,12H2,1H3,(H,23,24)
• InChIKey: WBBGJNXPRFQKFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.27812
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2535594
• LogD (pH = 7.4): 3.836081
• Log P: 3.8504639
• Molar Refractivity: 113.9787 cm^3
• Polarizability: 40.029636 Å^3
• Polar Surface Area: 83.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.15
• LOG S: -4.52
• Polar Surface Area: 83.73 Å^2
• Rotatable Bonds: 3