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

• ChemBase ID: 850195
• Molecular Formular: C15H16FN3O4S
• Molecular Mass: 353.3686432
• Monoisotopic Mass: 353.08455523
• SMILES: S(=O)(=O)(N1CCC(n2nccc2)(C(=O)O)CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)N1CCC(CC1)(C(=O)O)n1cccn1
• InChI: InChI=1S/C15H16FN3O4S/c16-12-2-4-13(5-3-12)24(22,23)18-10-6-15(7-11-18,14(20)21)19-9-1-8-17-19/h1-5,8-9H,6-7,10-11H2,(H,20,21)
• InChIKey: XVJDEXDCQVKZGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.989407
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.411633
• LogD (pH = 7.4): -2.3689883
• Log P: 0.82342124
• Molar Refractivity: 94.7745 cm^3
• Polarizability: 32.680702 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: 2.14
• LOG S: -3.21
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3