3-(1H-imidazol-1-yl)-4-methylpiperidine

• ChemBase ID: 237751
• Molecular Formular: C9H15N3
• Molecular Mass: 165.2355
• Monoisotopic Mass: 165.1265975
• SMILES: n1(cncc1)C1C(CCNC1)C
• Canonical SMILES: CC1CCNCC1n1cncc1
• InChI: InChI=1S/C9H15N3/c1-8-2-3-10-6-9(8)12-5-4-11-7-12/h4-5,7-10H,2-3,6H2,1H3
• InChIKey: SAKIRPGKBFEANV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-1-yl)-4-methylpiperidine
• IUPAC Traditional name: 3-(imidazol-1-yl)-4-methylpiperidine
• Synonyms: 3-(1H-imidazol-1-yl)-4-methylpiperidine

Database IDs

• MDL Number: MFCD21740663
• PubChem SID: 164293661
• PubChem CID: 66272738

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.1277072
• LogD (pH = 7.4): -1.8991916
• Log P: 0.5445858
• Molar Refractivity: 48.3167 cm^3
• Polarizability: 18.907225 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.547

Product Information

• Purity: 95%