1-(ethanesulfonyl)-3-[2-(3-fluorophenyl)ethyl]piperidine

• ChemBase ID: 685360
• Molecular Formular: C15H22FNO2S
• Molecular Mass: 299.4040832
• Monoisotopic Mass: 299.13552817
• SMILES: S(=O)(=O)(N1CC(CCc2cc(F)ccc2)CCC1)CC
• Canonical SMILES: CCS(=O)(=O)N1CCCC(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C15H22FNO2S/c1-2-20(18,19)17-10-4-6-14(12-17)9-8-13-5-3-7-15(16)11-13/h3,5,7,11,14H,2,4,6,8-10,12H2,1H3
• InChIKey: MWKVUADZSVNWHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.802082
• LogD (pH = 7.4): 2.802082
• Log P: 2.802082
• Molar Refractivity: 78.8597 cm^3
• Polarizability: 31.083818 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.72
• LOG S: -4.01
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3