3-[1-(dimethylsulfamoyl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide

• ChemBase ID: 771710
• Molecular Formular: C17H26FN3O3S
• Molecular Mass: 371.4700432
• Monoisotopic Mass: 371.16789093
• SMILES: S(=O)(=O)(N1CC(CCC(=O)NCc2c(F)cccc2)CCC1)N(C)C
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H26FN3O3S/c1-20(2)25(23,24)21-11-5-6-14(13-21)9-10-17(22)19-12-15-7-3-4-8-16(15)18/h3-4,7-8,14H,5-6,9-13H2,1-2H3,(H,19,22)
• InChIKey: QYYFIJTUAITOEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(dimethylsulfamoyl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
• IUPAC Traditional name: 3-[1-(dimethylsulfamoyl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
• Synonyms: 3-{1-[(dimethylamino)sulfonyl]-3-piperidinyl}-N-(2-fluorobenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.768179
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.97154194
• LogD (pH = 7.4): 0.9715433
• Log P: 0.9715434
• Molar Refractivity: 95.4573 cm^3
• Polarizability: 37.61525 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.21
• LOG S: -4.56
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5