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

• ChemBase ID: 246549
• Molecular Formular: C14H19N3
• Molecular Mass: 229.32076
• Monoisotopic Mass: 229.15789762
• SMILES: c1(n(c2c(n1)cccc2)C1CCNCC1)CC
• Canonical SMILES: CCc1nc2c(n1C1CCNCC1)cccc2
• InChI: InChI=1S/C14H19N3/c1-2-14-16-12-5-3-4-6-13(12)17(14)11-7-9-15-10-8-11/h3-6,11,15H,2,7-10H2,1H3
• InChIKey: IGBQZVHOCJOZRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-1-(piperidin-4-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-ethyl-1-(piperidin-4-yl)-1,3-benzodiazole
• Synonyms: 2-ethyl-1-(piperidin-4-yl)-1H-1,3-benzodiazole

Database IDs

• MDL Number: MFCD14552075
• PubChem SID: 164302459
• PubChem CID: 57586032

CALCULATED PROPERTIES

• Polarizability: 28.231512 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8575903
• LogD (pH = 7.4): -0.6788253
• Log P: 1.9505389
• Molar Refractivity: 69.0892 cm^3

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 1.991

Product Information

• Purity: 95%