2-(4-fluorophenyl)-1-(pyrrolidine-1-sulfonyl)piperidine

• ChemBase ID: 528432
• Molecular Formular: C15H21FN2O2S
• Molecular Mass: 312.4028432
• Monoisotopic Mass: 312.13077714
• SMILES: S(=O)(=O)(N1C(c2ccc(cc2)F)CCCC1)N1CCCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C15H21FN2O2S/c16-14-8-6-13(7-9-14)15-5-1-2-12-18(15)21(19,20)17-10-3-4-11-17/h6-9,15H,1-5,10-12H2
• InChIKey: CIGFNADACPFFCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-1-(pyrrolidine-1-sulfonyl)piperidine
• IUPAC Traditional name: 2-(4-fluorophenyl)-1-(pyrrolidine-1-sulfonyl)piperidine
• Synonyms: 2-(4-fluorophenyl)-1-(1-pyrrolidinylsulfonyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0865052
• LogD (pH = 7.4): 2.0865061
• Log P: 2.0865061
• Molar Refractivity: 80.6106 cm^3
• Polarizability: 31.965527 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.39
• LOG S: -2.67
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 1