6,7-dimethyl-2-(piperidin-3-yl)-1H-1,3-benzodiazole

• ChemBase ID: 25165
• Molecular Formular: C14H19N3
• Molecular Mass: 229.32076
• Monoisotopic Mass: 229.15789762
• SMILES: c1([nH]c2c(n1)ccc(c2C)C)C1CNCCC1
• Canonical SMILES: Cc1ccc2c(c1C)[nH]c(n2)C1CCCNC1
• InChI: InChI=1S/C14H19N3/c1-9-5-6-12-13(10(9)2)17-14(16-12)11-4-3-7-15-8-11/h5-6,11,15H,3-4,7-8H2,1-2H3,(H,16,17)
• InChIKey: FWXGQVNJZSMBEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethyl-2-(piperidin-3-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 4,5-dimethyl-2-(piperidin-3-yl)-3H-1,3-benzodiazole
• Synonyms: 6,7-Dimethyl-2-piperidin-3-yl-1H-benzimidazole

Database IDs

• MDL Number: MFCD09971887
• PubChem SID: 160988472
• PubChem CID: 46736071

CALCULATED PROPERTIES

• Acid pKa: 12.843777
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2293969
• LogD (pH = 7.4): 0.39539698
• Log P: 2.668897
• Molar Refractivity: 69.7692 cm^3
• Polarizability: 28.15089 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