1-(9H-purin-6-yl)piperidine-4-carboxylic acid

• ChemBase ID: 119694
• Molecular Formular: C11H13N5O2
• Molecular Mass: 247.25322
• Monoisotopic Mass: 247.10692468
• SMILES: c12c(N3CCC(C(=O)O)CC3)ncnc1[nH]cn2
• Canonical SMILES: OC(=O)C1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C11H13N5O2/c17-11(18)7-1-3-16(4-2-7)10-8-9(13-5-12-8)14-6-15-10/h5-7H,1-4H2,(H,17,18)(H,12,13,14,15)
• InChIKey: WSSRJDISLPBFJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(9H-purin-6-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(9H-purin-6-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(9H-purin-6-yl)piperidine-4-carboxylic acid

Database IDs

• PubChem SID: 162107995
• PubChem CID: 8022429

CALCULATED PROPERTIES

• Acid pKa: 3.9287868
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1450913
• LogD (pH = 7.4): -2.6850724
• Log P: -0.7862115
• Molar Refractivity: 64.7094 cm^3
• Polarizability: 24.235655 Å^3
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true