N-(2-hydroxyethyl)-1-(9H-purin-6-yl)piperidine-3-carboxamide

• ChemBase ID: 218110
• Molecular Formular: C13H18N6O2
• Molecular Mass: 290.32102
• Monoisotopic Mass: 290.14912385
• SMILES: c12c(N3CC(C(=O)NCCO)CCC3)ncnc1[nH]cn2
• Canonical SMILES: OCCNC(=O)C1CCCN(C1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C13H18N6O2/c20-5-3-14-13(21)9-2-1-4-19(6-9)12-10-11(16-7-15-10)17-8-18-12/h7-9,20H,1-6H2,(H,14,21)(H,15,16,17,18)
• InChIKey: CYUHJGYRPKFALS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-1-(9H-purin-6-yl)piperidine-3-carboxamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-1-(9H-purin-6-yl)piperidine-3-carboxamide

Database IDs

• PubChem SID: 164274020
• PubChem CID: 16408088

CALCULATED PROPERTIES

• Acid pKa: 9.840127
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.74943787
• LogD (pH = 7.4): -0.643193
• Log P: -0.6383934
• Molar Refractivity: 77.5666 cm^3
• Polarizability: 29.224676 Å^3
• Polar Surface Area: 107.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds