4-(2-methyl-1-phenyl-1H-1,3-benzodiazole-5-carbonyl)piperazine-2-carboxylic acid

• ChemBase ID: 629522
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: c1(nc2c(n1c1ccccc1)ccc(C(=O)N1CC(C(=O)O)NCC1)c2)C
• Canonical SMILES: OC(=O)C1NCCN(C1)C(=O)c1ccc2c(c1)nc(n2c1ccccc1)C
• InChI: InChI=1S/C20H20N4O3/c1-13-22-16-11-14(19(25)23-10-9-21-17(12-23)20(26)27)7-8-18(16)24(13)15-5-3-2-4-6-15/h2-8,11,17,21H,9-10,12H2,1H3,(H,26,27)
• InChIKey: BCQKAGWFUVPICJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methyl-1-phenyl-1H-1,3-benzodiazole-5-carbonyl)piperazine-2-carboxylic acid
• IUPAC Traditional name: 4-(2-methyl-1-phenyl-1,3-benzodiazole-5-carbonyl)piperazine-2-carboxylic acid
• Synonyms: 4-[(2-methyl-1-phenyl-1H-benzimidazol-5-yl)carbonyl]piperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.2819595
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8605283
• LogD (pH = 7.4): -0.8643039
• Log P: -0.78865886
• Molar Refractivity: 109.8599 cm^3
• Polarizability: 40.02735 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.23
• LOG S: -4.98
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 3