3-(2-fluoro-5-methanesulfonamidophenyl)-1-[(3-hydroxypiperidin-3-yl)methyl]urea

• ChemBase ID: 744925
• Molecular Formular: C14H21FN4O4S
• Molecular Mass: 360.4043432
• Monoisotopic Mass: 360.12675439
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NCC2(O)CNCCC2)c(cc1)F)C
• Canonical SMILES: O=C(Nc1cc(ccc1F)NS(=O)(=O)C)NCC1(O)CCCNC1
• InChI: InChI=1S/C14H21FN4O4S/c1-24(22,23)19-10-3-4-11(15)12(7-10)18-13(20)17-9-14(21)5-2-6-16-8-14/h3-4,7,16,19,21H,2,5-6,8-9H2,1H3,(H2,17,18,20)
• InChIKey: OBSRSDXPABIHGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluoro-5-methanesulfonamidophenyl)-1-[(3-hydroxypiperidin-3-yl)methyl]urea
• IUPAC Traditional name: 3-(2-fluoro-5-methanesulfonamidophenyl)-1-[(3-hydroxypiperidin-3-yl)methyl]urea
• Synonyms: N-{4-fluoro-3-[({[(3-hydroxypiperidin-3-yl)methyl]amino}carbonyl)amino]phenyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.946553
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -4.23275
• LogD (pH = 7.4): -3.2063947
• Log P: -1.5831971
• Molar Refractivity: 87.5115 cm^3
• Polarizability: 33.95351 Å^3
• Polar Surface Area: 119.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 5
• Log P: -0.19
• LOG S: -2.98
• Polar Surface Area: 119.56 Å^2
• Rotatable Bonds: 4