5,6-dimethoxy-2-(piperidin-4-yl)-1H-1,3-benzodiazole

• ChemBase ID: 76976
• Molecular Formular: C14H19N3O2
• Molecular Mass: 261.31956
• Monoisotopic Mass: 261.14772686
• SMILES: n1c(C2CCNCC2)[nH]c2c1cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2[nH]c(nc2cc1OC)C1CCNCC1
• InChI: InChI=1S/C14H19N3O2/c1-18-12-7-10-11(8-13(12)19-2)17-14(16-10)9-3-5-15-6-4-9/h7-9,15H,3-6H2,1-2H3,(H,16,17)
• InChIKey: LVPZOPZNZQAYOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09881838
• PubChem SID: 162041875
• PubChem CID: 24252552

CALCULATED PROPERTIES

• Acid pKa: 12.7010355
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.989781
• LogD (pH = 7.4): -1.4303782
• Log P: 1.1708041
• Molar Refractivity: 72.7672 cm^3
• Polarizability: 29.603186 Å^3
• Polar Surface Area: 59.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant