4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

• ChemBase ID: 17633
• Molecular Formular: C11H19N3
• Molecular Mass: 193.28866
• Monoisotopic Mass: 193.15789762
• SMILES: n1(c(ncc1)C)CCC1CCNCC1
• Canonical SMILES: Cc1nccn1CCC1CCNCC1
• InChI: InChI=1S/C11H19N3/c1-10-13-7-9-14(10)8-4-11-2-5-12-6-3-11/h7,9,11-12H,2-6,8H2,1H3
• InChIKey: FPCPADMQGUJDCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine
• IUPAC Traditional name: 4-[2-(2-methylimidazol-1-yl)ethyl]piperidine
• Synonyms: 4-[2-(2-Methyl-imidazol-1-yl)-ethyl]-piperidine; 4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

Database IDs

• CAS Number: 130516-99-3
• MDL Number: MFCD07643298
• PubChem SID: 160980940
• PubChem CID: 6484685

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.5720088
• LogD (pH = 7.4): -2.347806
• Log P: 0.6724905
• Molar Refractivity: 58.0026 cm^3
• Polarizability: 22.516268 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false