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

• ChemBase ID: 122563
• Molecular Formular: C12H16ClN3
• Molecular Mass: 237.72854
• Monoisotopic Mass: 237.10327521
• SMILES: c1(nc2c([nH]1)cccc2)C1NCCCC1.Cl
• Canonical SMILES: C1CCC(NC1)c1nc2c([nH]1)cccc2.Cl
• InChI: InChI=1S/C12H15N3.ClH/c1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11;/h1-2,5-6,11,13H,3-4,7-8H2,(H,14,15);1H
• InChIKey: VSFLSKXTTKKAEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-2-yl)-1H-1,3-benzodiazole hydrochloride
• IUPAC Traditional name: 2-(piperidin-2-yl)-1H-1,3-benzodiazole hydrochloride
• Synonyms: 2-(piperidin-2-yl)-1H-benzo[d]imidazole hydrochloride

Database IDs

• PubChem SID: 162216916
• PubChem CID: 16420039

CALCULATED PROPERTIES

• Acid pKa: 11.406289
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.7205552
• LogD (pH = 7.4): 0.99353933
• Log P: 1.9533417
• Molar Refractivity: 59.4308 cm^3
• Polarizability: 24.70428 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl