4-(1H-1,3-benzodiazol-1-yl)-1-(9H-purin-6-yl)piperidine-4-carboxylic acid

• ChemBase ID: 750663
• Molecular Formular: C18H17N7O2
• Molecular Mass: 363.37328
• Monoisotopic Mass: 363.14437282
• SMILES: n1(C2(C(=O)O)CCN(c3c4c([nH]cn4)ncn3)CC2)cnc2c1cccc2
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ncnc2c1nc[nH]2)n1cnc2c1cccc2
• InChI: InChI=1S/C18H17N7O2/c26-17(27)18(25-11-23-12-3-1-2-4-13(12)25)5-7-24(8-6-18)16-14-15(20-9-19-14)21-10-22-16/h1-4,9-11H,5-8H2,(H,26,27)(H,19,20,21,22)
• InChIKey: OXUHPXAPHMPCDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,3-benzodiazol-1-yl)-1-(9H-purin-6-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(1,3-benzodiazol-1-yl)-1-(9H-purin-6-yl)piperidine-4-carboxylic acid
• Synonyms: 4-(1H-benzimidazol-1-yl)-1-(9H-purin-6-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6072881
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.027885882
• LogD (pH = 7.4): -1.3671063
• Log P: -0.031699292
• Molar Refractivity: 97.7801 cm^3
• Polarizability: 38.085915 Å^3
• Polar Surface Area: 112.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.07
• LOG S: -4.33
• Polar Surface Area: 112.82 Å^2
• Rotatable Bonds: 3