N-[2-(1H-imidazol-4-yl)ethyl]-1-(9H-purin-6-yl)piperidine-3-carboxamide

• ChemBase ID: 218659
• Molecular Formular: C16H20N8O
• Molecular Mass: 340.383
• Monoisotopic Mass: 340.1760073
• SMILES: c12c(N3CC(C(=O)NCCc4nc[nH]c4)CCC3)ncnc1[nH]cn2
• Canonical SMILES: O=C(C1CCCN(C1)c1ncnc2c1nc[nH]2)NCCc1nc[nH]c1
• InChI: InChI=1S/C16H20N8O/c25-16(18-4-3-12-6-17-8-19-12)11-2-1-5-24(7-11)15-13-14(21-9-20-13)22-10-23-15/h6,8-11H,1-5,7H2,(H,17,19)(H,18,25)(H,20,21,22,23)
• InChIKey: CFRSVKLOZQPXTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-4-yl)ethyl]-1-(9H-purin-6-yl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[2-(1H-imidazol-4-yl)ethyl]-1-(9H-purin-6-yl)piperidine-3-carboxamide

Database IDs

• PubChem SID: 164274569
• PubChem CID: 16408612

CALCULATED PROPERTIES

• Acid pKa: 9.905109
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.928062
• LogD (pH = 7.4): -0.1371399
• Log P: -0.02380364
• Molar Refractivity: 93.0189 cm^3
• Polarizability: 34.991844 Å^3
• Polar Surface Area: 115.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds