3-[(1-methyl-1H-imidazol-2-yl)methyl]piperidine

• ChemBase ID: 286046
• Molecular Formular: C10H17N3
• Molecular Mass: 179.26208
• Monoisotopic Mass: 179.14224756
• SMILES: Cn1ccnc1CC1CCCNC1
• Canonical SMILES: Cn1ccnc1CC1CCCNC1
• InChI: InChI=1S/C10H17N3/c1-13-6-5-12-10(13)7-9-3-2-4-11-8-9/h5-6,9,11H,2-4,7-8H2,1H3
• InChIKey: BXKXDENMWGGULO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-methyl-1H-imidazol-2-yl)methyl]piperidine
• IUPAC Traditional name: 3-[(1-methylimidazol-2-yl)methyl]piperidine
• Synonyms: 3-[(1-methyl-1H-imidazol-2-yl)methyl]piperidine

Database IDs

• MDL Number: MFCD18381589
• PubChem SID: 180671577
• PubChem CID: 63975807

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.5861871
• LogD (pH = 7.4): -2.207859
• Log P: 0.5716497
• Molar Refractivity: 53.2799 cm^3
• Polarizability: 20.672117 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.487

Product Information

• Purity: 95%