4-(1H-imidazol-5-ylmethyl)piperidine

• ChemBase ID: 127807
• Molecular Formular: C9H15N3
• Molecular Mass: 165.2355
• Monoisotopic Mass: 165.1265975
• SMILES: C1CNCCC1Cc1cnc[nH]1
• Canonical SMILES: N1CCC(CC1)Cc1[nH]cnc1
• InChI: InChI=1S/C9H15N3/c1-3-10-4-2-8(1)5-9-6-11-7-12-9/h6-8,10H,1-5H2,(H,11,12)
• InChIKey: MCNGUYXRBCIGOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-5-ylmethyl)piperidine
• IUPAC Traditional name: immepip
• Synonyms: Immepip; 4-(1H-Imidazol-4-ylmethyl)piperidine, Dihydrobromide; Immepip, Dihydrobromide

Database IDs

• CAS Number: 151070-83-6; 164391-47-3
• PubChem SID: 162222125
• PubChem CID: 3035842
• CHEMBL: 18661
• IUPHAR ligand ID: 1251
• Wikipedia Title: Immepip

CALCULATED PROPERTIES

• Acid pKa: 13.593262
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.6369324
• LogD (pH = 7.4): -2.7991846
• Log P: 0.16850303
• Molar Refractivity: 49.0663 cm^3
• Polarizability: 18.910242 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Crystalline Solid

DETAILS

Toronto Research Chemicals - I490000

A selective nonchiral histamine H3 agonist.

REFERENCES

• Vollinga, R.C., et al.: J. Med. Chem., 37, 332 (1994)