N-(3-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-3-oxopropyl)methanesulfonamide

• ChemBase ID: 715680
• Molecular Formular: C17H25FN2O3S
• Molecular Mass: 356.4554032
• Monoisotopic Mass: 356.15699189
• SMILES: S(=O)(=O)(NCCC(=O)N1CC(CCc2ccc(F)cc2)CCC1)C
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)CCNS(=O)(=O)C
• InChI: InChI=1S/C17H25FN2O3S/c1-24(22,23)19-11-10-17(21)20-12-2-3-15(13-20)5-4-14-6-8-16(18)9-7-14/h6-9,15,19H,2-5,10-13H2,1H3
• InChIKey: MDDQIDONGYBKFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-3-oxopropyl)methanesulfonamide
• IUPAC Traditional name: N-(3-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-3-oxopropyl)methanesulfonamide
• Synonyms: N-(3-{3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}-3-oxopropyl)methanesulfonamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.218027
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4248135
• LogD (pH = 7.4): 1.4247558
• Log P: 1.4248143
• Molar Refractivity: 91.4902 cm^3
• Polarizability: 36.01541 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.39
• LOG S: -3.84
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 6