3-(1H-imidazol-1-ylmethyl)piperidine hydrochloride

• ChemBase ID: 19225
• Molecular Formular: C9H16ClN3
• Molecular Mass: 201.69644
• Monoisotopic Mass: 201.10327521
• SMILES: C1(CCCNC1)Cn1ccnc1.Cl
• Canonical SMILES: C1CCC(CN1)Cn1cncc1.Cl
• InChI: InChI=1S/C9H15N3.ClH/c1-2-9(6-10-3-1)7-12-5-4-11-8-12;/h4-5,8-10H,1-3,6-7H2;1H
• InChIKey: NCBFZNYASAXATO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-1-ylmethyl)piperidine hydrochloride
• IUPAC Traditional name: 3-(imidazol-1-ylmethyl)piperidine hydrochloride
• Synonyms: 3-Imidazol-1-ylmethyl-piperidine hydrochloride

Database IDs

• MDL Number: MFCD08741490
• PubChem SID: 160982532
• PubChem CID: 45075206

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.539308
• LogD (pH = 7.4): -2.605954
• Log P: 0.22436753
• Molar Refractivity: 48.7851 cm^3
• Polarizability: 18.907555 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false