[1-(2-fluorobenzenesulfonyl)-3-(prop-2-en-1-yl)piperidin-3-yl]methanol

• ChemBase ID: 386656
• Molecular Formular: C15H20FNO3S
• Molecular Mass: 313.3876032
• Monoisotopic Mass: 313.11479273
• SMILES: S(=O)(=O)(N1CC(CC=C)(CO)CCC1)c1c(F)cccc1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)S(=O)(=O)c1ccccc1F
• InChI: InChI=1S/C15H20FNO3S/c1-2-8-15(12-18)9-5-10-17(11-15)21(19,20)14-7-4-3-6-13(14)16/h2-4,6-7,18H,1,5,8-12H2
• InChIKey: WAJFCLBIDJCLER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2-fluorobenzenesulfonyl)-3-(prop-2-en-1-yl)piperidin-3-yl]methanol
• IUPAC Traditional name: [1-(2-fluorobenzenesulfonyl)-3-(prop-2-en-1-yl)piperidin-3-yl]methanol
• Synonyms: {3-allyl-1-[(2-fluorophenyl)sulfonyl]-3-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059095
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0670485
• LogD (pH = 7.4): 2.0670485
• Log P: 2.0670485
• Molar Refractivity: 80.2582 cm^3
• Polarizability: 31.529127 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.28
• LOG S: -3.43
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4