4-methyl-2-(piperidin-4-yl)-1H-1,3-benzodiazole

• ChemBase ID: 25157
• Molecular Formular: C13H17N3
• Molecular Mass: 215.29418
• Monoisotopic Mass: 215.14224756
• SMILES: [nH]1c(nc2c1c(ccc2)C)C1CCNCC1
• Canonical SMILES: Cc1cccc2c1[nH]c(n2)C1CCNCC1
• InChI: InChI=1S/C13H17N3/c1-9-3-2-4-11-12(9)16-13(15-11)10-5-7-14-8-6-10/h2-4,10,14H,5-8H2,1H3,(H,15,16)
• InChIKey: GDGRWJKWBUKOOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09701675; MFCD09971882
• PubChem SID: 160988464
• PubChem CID: 18761517

CALCULATED PROPERTIES

• Acid pKa: 12.742023
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8331436
• LogD (pH = 7.4): -0.57138604
• Log P: 1.999568
• Molar Refractivity: 64.882 cm^3
• Polarizability: 26.38761 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