2-(piperidin-1-yl)-1H-1,3-benzodiazole

• ChemBase ID: 308824
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: c1(nc2c([nH]1)cccc2)N1CCCCC1
• Canonical SMILES: C1CCN(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C12H15N3/c1-4-8-15(9-5-1)12-13-10-6-2-3-7-11(10)14-12/h2-3,6-7H,1,4-5,8-9H2,(H,13,14)
• InChIKey: JUYQSMXGDBGGSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-1-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(piperidin-1-yl)-1H-1,3-benzodiazole
• Synonyms: 2-(1-piperidinyl)-1H-benzimidazole

Database IDs

• CAS Number: 2851-12-9
• MDL Number: MFCD00569558

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2342558
• LogD (pH = 7.4): 2.8795478
• Log P: 2.902164
• Molar Refractivity: 61.0124 cm^3
• Polarizability: 24.293634 Å^3
• Polar Surface Area: 31.92 Å^2