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

• ChemBase ID: 282300
• Molecular Formular: C8H13N3
• Molecular Mass: 151.20892
• Monoisotopic Mass: 151.11094743
• SMILES: n1c(c[nH]c1)C1CCNCC1
• Canonical SMILES: N1CCC(CC1)c1nc[nH]c1
• InChI: InChI=1S/C8H13N3/c1-3-9-4-2-7(1)8-5-10-6-11-8/h5-7,9H,1-4H2,(H,10,11)
• InChIKey: NNDJCSXUAYKMAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-5-yl)piperidine; 4-(1H-imidazol-4-yl)piperidine
• IUPAC Traditional name: 4-(3H-imidazol-4-yl)piperidine; 4-(1H-imidazol-4-yl)piperidine
• Synonyms: 4-(1H-imdazol-4-yl)piperidine; 4-(1H-imidazol-5-yl)piperidine; 4-(1H-imidazol-4-yl)piperidine

Database IDs

• CAS Number: 215440-40-7; 106243-23-6
• MDL Number: MFCD02179572
• PubChem SID: 180667831
• PubChem CID: 10678418

CALCULATED PROPERTIES

• Acid pKa: 13.445935
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.9819043
• LogD (pH = 7.4): -2.9105444
• Log P: -0.1981119
• Molar Refractivity: 44.3883 cm^3
• Polarizability: 17.066801 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.058

Product Information

• Purity: 95%; 95+%; 98%