1-(4-fluorobenzenesulfonyl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 725173
• Molecular Formular: C15H16FN3O4S
• Molecular Mass: 353.3686432
• Monoisotopic Mass: 353.08455523
• SMILES: S(=O)(=O)(N1CCC(n2cncc2)(C(=O)O)CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)N1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C15H16FN3O4S/c16-12-1-3-13(4-2-12)24(22,23)19-8-5-15(6-9-19,14(20)21)18-10-7-17-11-18/h1-4,7,10-11H,5-6,8-9H2,(H,20,21)
• InChIKey: IZSFFXNICPZWKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorobenzenesulfonyl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(4-fluorobenzenesulfonyl)-4-(imidazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-[(4-fluorophenyl)sulfonyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8997915
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.051824722
• LogD (pH = 7.4): -0.7653136
• Log P: -0.034020122
• Molar Refractivity: 83.7226 cm^3
• Polarizability: 32.685852 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.76
• LOG S: -2.88
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3