4-(2-hydroxy-4-methylbenzoyl)piperazine-2-carboxylic acid

• ChemBase ID: 551805
• Molecular Formular: C13H16N2O4
• Molecular Mass: 264.27714
• Monoisotopic Mass: 264.111007
• SMILES: C(=O)(c1c(cc(cc1)C)O)N1CC(C(=O)O)NCC1
• Canonical SMILES: OC(=O)C1NCCN(C1)C(=O)c1ccc(cc1O)C
• InChI: InChI=1S/C13H16N2O4/c1-8-2-3-9(11(16)6-8)12(17)15-5-4-14-10(7-15)13(18)19/h2-3,6,10,14,16H,4-5,7H2,1H3,(H,18,19)
• InChIKey: KYWWFGLBCXHNCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-hydroxy-4-methylbenzoyl)piperazine-2-carboxylic acid
• IUPAC Traditional name: 4-(2-hydroxy-4-methylbenzoyl)piperazine-2-carboxylic acid
• Synonyms: 4-(2-hydroxy-4-methylbenzoyl)piperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1770408
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.1820076
• LogD (pH = 7.4): -1.3538646
• Log P: -1.1800914
• Molar Refractivity: 68.5372 cm^3
• Polarizability: 26.116417 Å^3
• Polar Surface Area: 89.87 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: 0.03
• LOG S: -3.95
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 2