N-(2-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)methanesulfonamide

• ChemBase ID: 613016
• Molecular Formular: C16H23FN2O3S
• Molecular Mass: 342.4288232
• Monoisotopic Mass: 342.14134183
• SMILES: S(=O)(=O)(NCC(=O)N1CC(CCc2c(F)cccc2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1F)CNS(=O)(=O)C
• InChI: InChI=1S/C16H23FN2O3S/c1-23(21,22)18-11-16(20)19-10-4-5-13(12-19)8-9-14-6-2-3-7-15(14)17/h2-3,6-7,13,18H,4-5,8-12H2,1H3
• InChIKey: JXWBPNAPNCYJIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)methanesulfonamide
• IUPAC Traditional name: N-(2-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)methanesulfonamide
• Synonyms: N-(2-{3-[2-(2-fluorophenyl)ethyl]-1-piperidinyl}-2-oxoethyl)methanesulfonamide (non-preferred name)

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 2.22
• LOG S: -3.59

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.971208
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1877886
• LogD (pH = 7.4): 1.1867703
• Log P: 1.1878016
• Molar Refractivity: 86.7908 cm^3
• Polarizability: 34.187057 Å^3
• Polar Surface Area: 66.48 Å^2