1-(2-methyl-1-benzofuran-5-carbonyl)piperazine-2-carboxylic acid

• ChemBase ID: 576921
• Molecular Formular: C15H16N2O4
• Molecular Mass: 288.29854
• Monoisotopic Mass: 288.111007
• SMILES: N1(C(=O)c2cc3cc(oc3cc2)C)C(C(=O)O)CNCC1
• Canonical SMILES: OC(=O)C1CNCCN1C(=O)c1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C15H16N2O4/c1-9-6-11-7-10(2-3-13(11)21-9)14(18)17-5-4-16-8-12(17)15(19)20/h2-3,6-7,12,16H,4-5,8H2,1H3,(H,19,20)
• InChIKey: LFLCGCXHZBQKLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methyl-1-benzofuran-5-carbonyl)piperazine-2-carboxylic acid
• IUPAC Traditional name: 1-(2-methyl-1-benzofuran-5-carbonyl)piperazine-2-carboxylic acid
• Synonyms: 1-[(2-methyl-1-benzofuran-5-yl)carbonyl]-2-piperazinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1031826
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6793699
• LogD (pH = 7.4): -1.8296187
• Log P: -1.6808336
• Molar Refractivity: 75.5059 cm^3
• Polarizability: 29.834541 Å^3
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.48
• LOG S: -1.71
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 2