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

• ChemBase ID: 25164
• Molecular Formular: C13H17N3
• Molecular Mass: 215.29418
• Monoisotopic Mass: 215.14224756
• SMILES: c1([nH]c2c(n1)cccc2C)C1CNCCC1
• Canonical SMILES: Cc1cccc2c1[nH]c(n2)C1CCCNC1
• InChI: InChI=1S/C13H17N3/c1-9-4-2-6-11-12(9)16-13(15-11)10-5-3-7-14-8-10/h2,4,6,10,14H,3,5,7-8H2,1H3,(H,15,16)
• InChIKey: JHOBRCDZOVISOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-2-(piperidin-3-yl)-1H-1,3-benzodiazole; 4-methyl-2-(piperidin-3-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 4-methyl-2-(piperidin-3-yl)-3H-1,3-benzodiazole; 4-methyl-2-(piperidin-3-yl)-1H-1,3-benzodiazole
• Synonyms: 7-Methyl-2-piperidin-3-yl-1H-benzimidazole; 4-methyl-2-piperidin-3-yl-1H-benzimidazole

Database IDs

• MDL Number: MFCD09971886; MFCD09701679
• PubChem SID: 160988471
• PubChem CID: 25218856

CALCULATED PROPERTIES

• Acid pKa: 12.637213
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4557397
• LogD (pH = 7.4): -0.10208394
• Log P: 2.1554754
• Molar Refractivity: 64.728 cm^3
• Polarizability: 26.38745 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