2-[4-(piperazin-1-yl)phenyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase ID: 849698
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: c12nc([nH]c2CCNC1C(=O)O)c1ccc(N2CCNCC2)cc1
• Canonical SMILES: OC(=O)C1NCCc2c1nc([nH]2)c1ccc(cc1)N1CCNCC1
• InChI: InChI=1S/C17H21N5O2/c23-17(24)15-14-13(5-6-19-15)20-16(21-14)11-1-3-12(4-2-11)22-9-7-18-8-10-22/h1-4,15,18-19H,5-10H2,(H,20,21)(H,23,24)
• InChIKey: SADBQXSYAOOOPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(piperazin-1-yl)phenyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-[4-(piperazin-1-yl)phenyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• Synonyms: 2-(4-piperazin-1-ylphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 1.2814672
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -4.266315
• LogD (pH = 7.4): -2.4796298
• Log P: -1.960803
• Molar Refractivity: 101.3018 cm^3
• Polarizability: 35.297115 Å^3
• Polar Surface Area: 93.28 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 4
• Log P: -0.6
• LOG S: -3.15
• Polar Surface Area: 93.28 Å^2