4-(1H-imidazol-1-ylmethyl)piperidine

• ChemBase ID: 115985
• Molecular Formular: C9H15N3
• Molecular Mass: 165.2355
• Monoisotopic Mass: 165.1265975
• SMILES: n1cn(cc1)CC1CCNCC1
• Canonical SMILES: N1CCC(CC1)Cn1cncc1
• InChI: InChI=1S/C9H15N3/c1-3-10-4-2-9(1)7-12-6-5-11-8-12/h5-6,8-10H,1-4,7H2
• InChIKey: ZPCQDEWEJQHOJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-ylmethyl)piperidine
• IUPAC Traditional name: 4-(imidazol-1-ylmethyl)piperidine
• Synonyms: 4-(1H-imidazol-1-ylmethyl)piperidine; 4-(1H-imidazol-1-ylmethyl)piperidine dihydrochloride

Database IDs

• CAS Number: 90748-03-1
• MDL Number: MFCD09971171
• PubChem SID: 162107005
• PubChem CID: 22662917

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.5812907
• LogD (pH = 7.4): -2.6577072
• Log P: 0.1828108
• Molar Refractivity: 48.8839 cm^3
• Polarizability: 18.907558 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.46

Product Information

• Purity: 95+%
• Salt Data: 2 HCl