4-{[1-(5-fluoro-2-methylbenzenesulfonyl)piperidin-2-yl]methyl}morpholine

• ChemBase ID: 624576
• Molecular Formular: C17H25FN2O3S
• Molecular Mass: 356.4554032
• Monoisotopic Mass: 356.15699189
• SMILES: S(=O)(=O)(N1C(CN2CCOCC2)CCCC1)c1cc(ccc1C)F
• Canonical SMILES: Fc1ccc(c(c1)S(=O)(=O)N1CCCCC1CN1CCOCC1)C
• InChI: InChI=1S/C17H25FN2O3S/c1-14-5-6-15(18)12-17(14)24(21,22)20-7-3-2-4-16(20)13-19-8-10-23-11-9-19/h5-6,12,16H,2-4,7-11,13H2,1H3
• InChIKey: WGZHAWFIQRUOCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(5-fluoro-2-methylbenzenesulfonyl)piperidin-2-yl]methyl}morpholine
• IUPAC Traditional name: 4-{[1-(5-fluoro-2-methylbenzenesulfonyl)piperidin-2-yl]methyl}morpholine
• Synonyms: 4-({1-[(5-fluoro-2-methylphenyl)sulfonyl]-2-piperidinyl}methyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8037933
• LogD (pH = 7.4): 2.3775291
• Log P: 2.3930292
• Molar Refractivity: 92.1727 cm^3
• Polarizability: 36.249855 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.71
• LOG S: -3.1
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3