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

• ChemBase ID: 217945
• Molecular Formular: C14H20N6O2
• Molecular Mass: 304.3476
• Monoisotopic Mass: 304.16477391
• SMILES: c12c(N3CC(C(=O)NCCCO)CCC3)ncnc1[nH]cn2
• Canonical SMILES: OCCCNC(=O)C1CCCN(C1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C14H20N6O2/c21-6-2-4-15-14(22)10-3-1-5-20(7-10)13-11-12(17-8-16-11)18-9-19-13/h8-10,21H,1-7H2,(H,15,22)(H,16,17,18,19)
• InChIKey: KYMRZDITJWISAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273855
• PubChem CID: 16407933

CALCULATED PROPERTIES

• Acid pKa: 9.840128
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.6894784
• LogD (pH = 7.4): -0.5832333
• Log P: -0.57843363
• Molar Refractivity: 82.432 cm^3
• Polarizability: 31.056404 Å^3
• Polar Surface Area: 107.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds