3-[2-(3-fluorophenyl)ethyl]-1-methanesulfonylpiperidine

• ChemBase ID: 845844
• Molecular Formular: C14H20FNO2S
• Molecular Mass: 285.3775032
• Monoisotopic Mass: 285.11987811
• SMILES: S(=O)(=O)(N1CC(CCc2cc(F)ccc2)CCC1)C
• Canonical SMILES: Fc1cccc(c1)CCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C14H20FNO2S/c1-19(17,18)16-9-3-5-13(11-16)8-7-12-4-2-6-14(15)10-12/h2,4,6,10,13H,3,5,7-9,11H2,1H3
• InChIKey: KHTGKSLBCSLHNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3-fluorophenyl)ethyl]-1-methanesulfonylpiperidine
• IUPAC Traditional name: 3-[2-(3-fluorophenyl)ethyl]-1-methanesulfonylpiperidine
• Synonyms: 3-[2-(3-fluorophenyl)ethyl]-1-(methylsulfonyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2930849
• LogD (pH = 7.4): 2.2930849
• Log P: 2.2930849
• Molar Refractivity: 73.9873 cm^3
• Polarizability: 29.250072 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.19
• LOG S: -3.62
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3