4-({1-[(4-fluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)piperazine-1-sulfonamide

• ChemBase ID: 441359
• Molecular Formular: C17H25FN4O4S
• Molecular Mass: 400.4682032
• Monoisotopic Mass: 400.15805452
• SMILES: S(=O)(=O)(N1CCN(CC2(C(=O)N(Cc3ccc(F)cc3)CCC2)O)CC1)N
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC(C1=O)(O)CN1CCN(CC1)S(=O)(=O)N
• InChI: InChI=1S/C17H25FN4O4S/c18-15-4-2-14(3-5-15)12-21-7-1-6-17(24,16(21)23)13-20-8-10-22(11-9-20)27(19,25)26/h2-5,24H,1,6-13H2,(H2,19,25,26)
• InChIKey: UBUYNALRXLJWSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({1-[(4-fluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)piperazine-1-sulfonamide
• IUPAC Traditional name: 4-({1-[(4-fluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)piperazine-1-sulfonamide
• Synonyms: 4-{[1-(4-fluorobenzyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}piperazine-1-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.378909
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.013242
• LogD (pH = 7.4): -0.80229205
• Log P: -0.70765465
• Molar Refractivity: 98.7576 cm^3
• Polarizability: 39.098133 Å^3
• Polar Surface Area: 107.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.8
• LOG S: -2.75
• Polar Surface Area: 107.18 Å^2
• Rotatable Bonds: 4