3-(1H-imidazol-1-yl)piperidine dihydrochloride

• ChemBase ID: 276603
• Molecular Formular: C8H15Cl2N3
• Molecular Mass: 224.1308
• Monoisotopic Mass: 223.06430286
• SMILES: n1(cncc1)C1CNCCC1.Cl.Cl
• Canonical SMILES: C1CCC(CN1)n1cncc1.Cl.Cl
• InChI: InChI=1S/C8H13N3.2ClH/c1-2-8(6-9-3-1)11-5-4-10-7-11;;/h4-5,7-9H,1-3,6H2;2*1H
• InChIKey: YGHWDQLWEMNUAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-1-yl)piperidine dihydrochloride
• IUPAC Traditional name: 3-(imidazol-1-yl)piperidine dihydrochloride
• Synonyms: 3-(1H-imidazol-1-yl)piperidine dihydrochloride

Database IDs

• MDL Number: MFCD19382242
• PubChem SID: 164332513
• PubChem CID: 54594259

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.4897683
• LogD (pH = 7.4): -2.26095
• Log P: 0.17961298
• Molar Refractivity: 43.8451 cm^3
• Polarizability: 17.064512 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.028

Product Information

• Purity: 95%