4-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-4-oxobutane-1-sulfonamide

• ChemBase ID: 833507
• Molecular Formular: C17H23FN2O5S
• Molecular Mass: 386.4383232
• Monoisotopic Mass: 386.13117107
• SMILES: S(=O)(=O)(N)CCCC(=O)N1CC(C(=O)c2cc(c(cc2)OC)F)CCC1
• Canonical SMILES: COc1ccc(cc1F)C(=O)C1CCCN(C1)C(=O)CCCS(=O)(=O)N
• InChI: InChI=1S/C17H23FN2O5S/c1-25-15-7-6-12(10-14(15)18)17(22)13-4-2-8-20(11-13)16(21)5-3-9-26(19,23)24/h6-7,10,13H,2-5,8-9,11H2,1H3,(H2,19,23,24)
• InChIKey: DVYZVABPUVLPIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-4-oxobutane-1-sulfonamide
• IUPAC Traditional name: 4-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-4-oxobutane-1-sulfonamide
• Synonyms: 4-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-4-oxobutane-1-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.700937
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.22929388
• LogD (pH = 7.4): 0.22927505
• Log P: 0.2292943
• Molar Refractivity: 94.0699 cm^3
• Polarizability: 36.923275 Å^3
• Polar Surface Area: 106.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.8
• LOG S: -2.7
• Polar Surface Area: 106.77 Å^2
• Rotatable Bonds: 7