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

• ChemBase ID: 25156
• Molecular Formular: C13H17N3O
• Molecular Mass: 231.29358
• Monoisotopic Mass: 231.13716218
• SMILES: n1c([nH]c2c1ccc(c2)OC)C1CCNCC1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)C1CCNCC1
• InChI: InChI=1S/C13H17N3O/c1-17-10-2-3-11-12(8-10)16-13(15-11)9-4-6-14-7-5-9/h2-3,8-9,14H,4-7H2,1H3,(H,15,16)
• InChIKey: BOXYYPUGLOCCOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-2-(piperidin-4-yl)-1H-1,3-benzodiazole; 5-methoxy-2-(piperidin-4-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-methoxy-2-(piperidin-4-yl)-3H-1,3-benzodiazole; 5-methoxy-2-(piperidin-4-yl)-1H-1,3-benzodiazole
• Synonyms: 6-Methoxy-2-piperidin-4-yl-1H-benzimidazole; 5-Methoxy-2-(piperidin-4-yl)-1H-benzimidazole

Database IDs

• MDL Number: MFCD09971881; MFCD09751732
• PubChem SID: 160988463
• PubChem CID: 24252556

CALCULATED PROPERTIES

• Acid pKa: 12.71423
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6078823
• LogD (pH = 7.4): -1.2418903
• Log P: 1.3284754
• Molar Refractivity: 66.304 cm^3
• Polarizability: 27.102089 Å^3
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false