4-(4-methoxybenzenesulfonyl)piperazine-2-carboxylic acid

• ChemBase ID: 862090
• Molecular Formular: C12H16N2O5S
• Molecular Mass: 300.33084
• Monoisotopic Mass: 300.07799262
• SMILES: S(=O)(=O)(N1CC(C(=O)O)NCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N1CCNC(C1)C(=O)O
• InChI: InChI=1S/C12H16N2O5S/c1-19-9-2-4-10(5-3-9)20(17,18)14-7-6-13-11(8-14)12(15)16/h2-5,11,13H,6-8H2,1H3,(H,15,16)
• InChIKey: ISLWLFCZTVFMRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxybenzenesulfonyl)piperazine-2-carboxylic acid
• IUPAC Traditional name: 4-(4-methoxybenzenesulfonyl)piperazine-2-carboxylic acid
• Synonyms: 4-[(4-methoxyphenyl)sulfonyl]piperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.685841
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.4473593
• LogD (pH = 7.4): -2.7655804
• Log P: -2.441008
• Molar Refractivity: 71.0578 cm^3
• Polarizability: 28.75377 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.51
• LOG S: -4.75
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 3