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

• ChemBase ID: 573229
• Molecular Formular: C14H16N4O3
• Molecular Mass: 288.30184
• Monoisotopic Mass: 288.12224039
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)C)CC(C(=O)O)NCC1
• Canonical SMILES: OC(=O)C1NCCN(C1)C(=O)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C14H16N4O3/c1-8-16-10-3-2-9(6-11(10)17-8)13(19)18-5-4-15-12(7-18)14(20)21/h2-3,6,12,15H,4-5,7H2,1H3,(H,16,17)(H,20,21)
• InChIKey: ZGHGHADVBCVKGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3041761
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.8961518
• LogD (pH = 7.4): -2.7410789
• Log P: -2.6810904
• Molar Refractivity: 74.8663 cm^3
• Polarizability: 29.775991 Å^3
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.08
• LOG S: -3.76
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 2