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

• ChemBase ID: 25166
• Molecular Formular: C13H17N3
• Molecular Mass: 215.29418
• Monoisotopic Mass: 215.14224756
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1CNCCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCNC1
• InChI: InChI=1S/C13H17N3/c1-9-4-5-11-12(7-9)16-13(15-11)10-3-2-6-14-8-10/h4-5,7,10,14H,2-3,6,8H2,1H3,(H,15,16)
• InChIKey: AGJOSQVIIMRBCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971888
• PubChem SID: 160988473
• PubChem CID: 17607366

CALCULATED PROPERTIES

• Acid pKa: 12.495065
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4025176
• LogD (pH = 7.4): -0.08641274
• Log P: 2.1554754
• Molar Refractivity: 64.728 cm^3
• Polarizability: 26.385962 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