2-{1-[2-(4-fluorophenoxy)ethanesulfonyl]pyrrolidin-2-yl}pyridine

• ChemBase ID: 409389
• Molecular Formular: C17H19FN2O3S
• Molecular Mass: 350.4077632
• Monoisotopic Mass: 350.1100417
• SMILES: S(=O)(=O)(N1C(c2ncccc2)CCC1)CCOc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OCCS(=O)(=O)N1CCCC1c1ccccn1
• InChI: InChI=1S/C17H19FN2O3S/c18-14-6-8-15(9-7-14)23-12-13-24(21,22)20-11-3-5-17(20)16-4-1-2-10-19-16/h1-2,4,6-10,17H,3,5,11-13H2
• InChIKey: NOWCCOMXTPWMTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[2-(4-fluorophenoxy)ethanesulfonyl]pyrrolidin-2-yl}pyridine
• IUPAC Traditional name: 2-{1-[2-(4-fluorophenoxy)ethanesulfonyl]pyrrolidin-2-yl}pyridine
• Synonyms: 2-(1-{[2-(4-fluorophenoxy)ethyl]sulfonyl}-2-pyrrolidinyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0435867
• LogD (pH = 7.4): 2.0568972
• Log P: 2.0570698
• Molar Refractivity: 87.9725 cm^3
• Polarizability: 35.036118 Å^3
• Polar Surface Area: 59.5 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: 2.39
• LOG S: -2.5
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 5