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

• ChemBase ID: 307141
• Molecular Formular: C9H15N3
• Molecular Mass: 165.2355
• Monoisotopic Mass: 165.1265975
• SMILES: n1cn(cc1)CC1CNCCC1
• Canonical SMILES: C1CCC(CN1)Cn1cncc1
• InChI: InChI=1S/C9H15N3/c1-2-9(6-10-3-1)7-12-5-4-11-8-12/h4-5,8-10H,1-3,6-7H2
• InChIKey: KFQCTIRXHQSXEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1185293-78-0
• MDL Number: MFCD08059852

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