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

• ChemBase ID: 702178
• Molecular Formular: C14H16N4O4
• Molecular Mass: 304.30124
• Monoisotopic Mass: 304.11715501
• SMILES: N1(C(=O)c2cc3[nH]c(=O)[nH]c3cc2)CC(N(CC1)C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)C(=O)c1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C14H16N4O4/c1-17-4-5-18(7-11(17)13(20)21)12(19)8-2-3-9-10(6-8)16-14(22)15-9/h2-3,6,11H,4-5,7H2,1H3,(H,20,21)(H2,15,16,22)
• InChIKey: ITXAZSIYROTFIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.9762161
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.719666
• LogD (pH = 7.4): -2.9564822
• Log P: -2.7155213
• Molar Refractivity: 80.7466 cm^3
• Polarizability: 29.074696 Å^3
• Polar Surface Area: 101.98 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: -0.84
• LOG S: -4.08
• Polar Surface Area: 109.5 Å^2
• Rotatable Bonds: 2