4-{[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl}-N-methylbenzene-1-sulfonamide

• ChemBase ID: 750033
• Molecular Formular: C19H23FN2O3S
• Molecular Mass: 378.4609232
• Monoisotopic Mass: 378.14134183
• SMILES: S(=O)(=O)(c1ccc(CN2C[C@H]([C@@H](CC2)c2ccc(cc2)F)O)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CN1CC[C@H]([C@@H](C1)O)c1ccc(cc1)F
• InChI: InChI=1S/C19H23FN2O3S/c1-21-26(24,25)17-8-2-14(3-9-17)12-22-11-10-18(19(23)13-22)15-4-6-16(20)7-5-15/h2-9,18-19,21,23H,10-13H2,1H3/t18-,19+/m0/s1
• InChIKey: PQJCOCWXUMXEAO-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl}-N-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-{[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl}-N-methylbenzenesulfonamide
• Synonyms: 4-{[(3S*,4S*)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl}-N-methylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.176969
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.035658944
• LogD (pH = 7.4): 1.6735848
• Log P: 2.1612906
• Molar Refractivity: 99.9418 cm^3
• Polarizability: 39.09656 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.4
• LOG S: -3.0
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4