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

• ChemBase ID: 25167
• Molecular Formular: C14H19N3
• Molecular Mass: 229.32076
• Monoisotopic Mass: 229.15789762
• SMILES: c1(nc2c([nH]1)cc(c(c2)C)C)C1CNCCC1
• Canonical SMILES: Cc1cc2[nH]c(nc2cc1C)C1CCCNC1
• InChI: InChI=1S/C14H19N3/c1-9-6-12-13(7-10(9)2)17-14(16-12)11-4-3-5-15-8-11/h6-7,11,15H,3-5,8H2,1-2H3,(H,16,17)
• InChIKey: AYHHVJWESHJEPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08899457
• PubChem SID: 160988474
• PubChem CID: 18525019

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 12.758387
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.143194
• LogD (pH = 7.4): 0.4131032
• Log P: 2.668897
• Molar Refractivity: 69.7692 cm^3
• Polarizability: 28.14969 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false