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

• ChemBase ID: 261749
• Molecular Formular: C13H17N3
• Molecular Mass: 215.29418
• Monoisotopic Mass: 215.14224756
• SMILES: c1(nc2c(n1C)cccc2)C1NCCCC1
• Canonical SMILES: Cn1c(nc2c1cccc2)C1CCCCN1
• InChI: InChI=1S/C13H17N3/c1-16-12-8-3-2-6-10(12)15-13(16)11-7-4-5-9-14-11/h2-3,6,8,11,14H,4-5,7,9H2,1H3
• InChIKey: OEHJWAIIVLBHJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05190108
• PubChem SID: 164317659
• PubChem CID: 3151734

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5034425
• LogD (pH = 7.4): 1.2097313
• Log P: 2.1770177
• Molar Refractivity: 64.3275 cm^3
• Polarizability: 26.466452 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.932

Product Information

• Purity: 95%