5-[4-(2-methoxybenzoyl)piperazine-1-carbonyl]-1H-imidazole-4-carboxylic acid

• ChemBase ID: 671005
• Molecular Formular: C17H18N4O5
• Molecular Mass: 358.34862
• Monoisotopic Mass: 358.1277197
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)N1CCN(C(=O)c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)C(=O)c1[nH]cnc1C(=O)O
• InChI: InChI=1S/C17H18N4O5/c1-26-12-5-3-2-4-11(12)15(22)20-6-8-21(9-7-20)16(23)13-14(17(24)25)19-10-18-13/h2-5,10H,6-9H2,1H3,(H,18,19)(H,24,25)
• InChIKey: YBSXVIZULSKHIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(2-methoxybenzoyl)piperazine-1-carbonyl]-1H-imidazole-4-carboxylic acid
• IUPAC Traditional name: 5-[4-(2-methoxybenzoyl)piperazine-1-carbonyl]-1H-imidazole-4-carboxylic acid
• Synonyms: 5-{[4-(2-methoxybenzoyl)piperazin-1-yl]carbonyl}-1H-imidazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.3269
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8277564
• LogD (pH = 7.4): -3.226721
• Log P: -0.51526237
• Molar Refractivity: 92.1013 cm^3
• Polarizability: 34.059135 Å^3
• Polar Surface Area: 115.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.66
• LOG S: -2.56
• Polar Surface Area: 115.83 Å^2
• Rotatable Bonds: 4