N-{2-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-2-oxoethyl}methanesulfonamide

• ChemBase ID: 679584
• Molecular Formular: C15H21FN2O4S
• Molecular Mass: 344.4016432
• Monoisotopic Mass: 344.12060638
• SMILES: S(=O)(=O)(NCC(=O)N1CC(COc2ccc(F)cc2)CCC1)C
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)CNS(=O)(=O)C
• InChI: InChI=1S/C15H21FN2O4S/c1-23(20,21)17-9-15(19)18-8-2-3-12(10-18)11-22-14-6-4-13(16)5-7-14/h4-7,12,17H,2-3,8-11H2,1H3
• InChIKey: INSSZISYPRXLAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-2-oxoethyl}methanesulfonamide
• IUPAC Traditional name: N-{2-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-2-oxoethyl}methanesulfonamide
• Synonyms: N-(2-{3-[(4-fluorophenoxy)methyl]piperidin-1-yl}-2-oxoethyl)methanesulfonamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.971033
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.10387699
• LogD (pH = 7.4): 0.10285839
• Log P: 0.10389
• Molar Refractivity: 83.5836 cm^3
• Polarizability: 33.15606 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.36
• LOG S: -2.87
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5