ethyl 2-[1-(2,5-difluorobenzenesulfonyl)piperidin-2-yl]acetate

• ChemBase ID: 849931
• Molecular Formular: C15H19F2NO4S
• Molecular Mass: 347.3774664
• Monoisotopic Mass: 347.10028553
• SMILES: S(=O)(=O)(c1cc(ccc1F)F)N1C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1S(=O)(=O)c1cc(F)ccc1F
• InChI: InChI=1S/C15H19F2NO4S/c1-2-22-15(19)10-12-5-3-4-8-18(12)23(20,21)14-9-11(16)6-7-13(14)17/h6-7,9,12H,2-5,8,10H2,1H3
• InChIKey: YVTSMFQITVBBKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[1-(2,5-difluorobenzenesulfonyl)piperidin-2-yl]acetate
• IUPAC Traditional name: ethyl 2-[1-(2,5-difluorobenzenesulfonyl)piperidin-2-yl]acetate
• Synonyms: ethyl {1-[(2,5-difluorophenyl)sulfonyl]-2-piperidinyl}acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.439864
• LogD (pH = 7.4): 2.439864
• Log P: 2.439864
• Molar Refractivity: 80.556 cm^3
• Polarizability: 31.754784 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.17
• LOG S: -4.44
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 5