5,6-dimethyl-2-(piperidin-4-yl)-1H-1,3-benzodiazole

• ChemBase ID: 25160
• Molecular Formular: C14H19N3
• Molecular Mass: 229.32076
• Monoisotopic Mass: 229.15789762
• SMILES: n1c([nH]c2c1cc(c(c2)C)C)C1CCNCC1
• Canonical SMILES: Cc1cc2[nH]c(nc2cc1C)C1CCNCC1
• InChI: InChI=1S/C14H19N3/c1-9-7-12-13(8-10(9)2)17-14(16-12)11-3-5-15-6-4-11/h7-8,11,15H,3-6H2,1-2H3,(H,16,17)
• InChIKey: SYZCGQUOHAEKHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-2-(piperidin-4-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 5,6-dimethyl-2-(piperidin-4-yl)-1H-1,3-benzodiazole
• Synonyms: 5,6-Dimethyl-2-piperidin-4-yl-1H-benzimidazole

Database IDs

• MDL Number: MFCD09971884
• PubChem SID: 160988467
• PubChem CID: 28307415

CALCULATED PROPERTIES

• Acid pKa: 12.86038
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5384891
• LogD (pH = 7.4): -0.069058545
• Log P: 2.5129893
• Molar Refractivity: 69.9232 cm^3
• Polarizability: 28.14985 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false