4-[(1-methyl-1H-imidazol-2-yl)methyl]piperidine

• ChemBase ID: 271387
• Molecular Formular: C10H17N3
• Molecular Mass: 179.26208
• Monoisotopic Mass: 179.14224756
• SMILES: c1(n(ccn1)C)CC1CCNCC1
• Canonical SMILES: Cn1ccnc1CC1CCNCC1
• InChI: InChI=1S/C10H17N3/c1-13-7-6-12-10(13)8-9-2-4-11-5-3-9/h6-7,9,11H,2-5,8H2,1H3
• InChIKey: CNVSSLCZASAXNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-methyl-1H-imidazol-2-yl)methyl]piperidine
• IUPAC Traditional name: 4-[(1-methylimidazol-2-yl)methyl]piperidine
• Synonyms: 4-[(1-methyl-1H-imidazol-2-yl)methyl]piperidine

Database IDs

• MDL Number: MFCD18381588
• PubChem SID: 164327297
• PubChem CID: 63554068

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.7276168
• LogD (pH = 7.4): -2.4693642
• Log P: 0.49369597
• Molar Refractivity: 53.3569 cm^3
• Polarizability: 20.672152 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%