4-(4-tert-butylbenzenesulfonyl)piperazine-2-carboxylic acid

• ChemBase ID: 617708
• Molecular Formular: C15H22N2O4S
• Molecular Mass: 326.41118
• Monoisotopic Mass: 326.13002819
• SMILES: S(=O)(=O)(N1CC(C(=O)O)NCC1)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: OC(=O)C1NCCN(C1)S(=O)(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C15H22N2O4S/c1-15(2,3)11-4-6-12(7-5-11)22(20,21)17-9-8-16-13(10-17)14(18)19/h4-7,13,16H,8-10H2,1-3H3,(H,18,19)
• InChIKey: SQSYVHNVIJHCAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-tert-butylbenzenesulfonyl)piperazine-2-carboxylic acid
• IUPAC Traditional name: 4-(4-tert-butylbenzenesulfonyl)piperazine-2-carboxylic acid
• Synonyms: 4-[(4-tert-butylphenyl)sulfonyl]piperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 0.8887529
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7400024
• LogD (pH = 7.4): -1.0586895
• Log P: -0.7337468
• Molar Refractivity: 83.2605 cm^3
• Polarizability: 33.445465 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 2
• Log P: 2.68
• LOG S: -5.94