4-(2-methyl-1H-imidazol-1-yl)-1-(9H-purin-6-yl)piperidine-4-carboxylic acid

• ChemBase ID: 568226
• Molecular Formular: C15H17N7O2
• Molecular Mass: 327.34118
• Monoisotopic Mass: 327.14437282
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(c2c3c([nH]cn3)ncn2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ncnc2c1nc[nH]2)n1ccnc1C
• InChI: InChI=1S/C15H17N7O2/c1-10-16-4-7-22(10)15(14(23)24)2-5-21(6-3-15)13-11-12(18-8-17-11)19-9-20-13/h4,7-9H,2-3,5-6H2,1H3,(H,23,24)(H,17,18,19,20)
• InChIKey: DGZKNSWBJJICQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methyl-1H-imidazol-1-yl)-1-(9H-purin-6-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(2-methylimidazol-1-yl)-1-(9H-purin-6-yl)piperidine-4-carboxylic acid
• Synonyms: 4-(2-methyl-1H-imidazol-1-yl)-1-(9H-purin-6-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4988585
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.2710944
• LogD (pH = 7.4): -1.6331896
• Log P: -1.2259785
• Molar Refractivity: 86.2651 cm^3
• Polarizability: 32.41229 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: 0.5
• LOG S: -1.62
• Polar Surface Area: 112.82 Å^2
• Rotatable Bonds: 3