1-[4-(2-fluoro-4-methanesulfonylphenyl)piperazin-1-yl]-2-(morpholin-3-yl)ethan-1-one

• ChemBase ID: 763435
• Molecular Formular: C17H24FN3O4S
• Molecular Mass: 385.4535632
• Monoisotopic Mass: 385.14715548
• SMILES: S(=O)(=O)(c1cc(c(N2CCN(C(=O)CC3NCCOC3)CC2)cc1)F)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ccc(cc1F)S(=O)(=O)C)CC1NCCOC1
• InChI: InChI=1S/C17H24FN3O4S/c1-26(23,24)14-2-3-16(15(18)11-14)20-5-7-21(8-6-20)17(22)10-13-12-25-9-4-19-13/h2-3,11,13,19H,4-10,12H2,1H3
• InChIKey: FVJNAFSRFXXSSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-fluoro-4-methanesulfonylphenyl)piperazin-1-yl]-2-(morpholin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-[4-(2-fluoro-4-methanesulfonylphenyl)piperazin-1-yl]-2-(morpholin-3-yl)ethanone
• Synonyms: 3-(2-{4-[2-fluoro-4-(methylsulfonyl)phenyl]-1-piperazinyl}-2-oxoethyl)morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.730078
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.5635843
• LogD (pH = 7.4): -0.8470708
• Log P: -0.27495602
• Molar Refractivity: 96.6063 cm^3
• Polarizability: 37.60878 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.84
• LOG S: -2.6
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4