3-[2-(3-fluorophenyl)ethyl]-1-(prop-2-ene-1-sulfonyl)piperidine

• ChemBase ID: 857098
• Molecular Formular: C16H22FNO2S
• Molecular Mass: 311.4147832
• Monoisotopic Mass: 311.13552817
• SMILES: S(=O)(=O)(N1CC(CCc2cc(F)ccc2)CCC1)CC=C
• Canonical SMILES: C=CCS(=O)(=O)N1CCCC(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C16H22FNO2S/c1-2-11-21(19,20)18-10-4-6-15(13-18)9-8-14-5-3-7-16(17)12-14/h2-3,5,7,12,15H,1,4,6,8-11,13H2
• InChIKey: JJEOWERGZFVTTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3-fluorophenyl)ethyl]-1-(prop-2-ene-1-sulfonyl)piperidine
• IUPAC Traditional name: 3-[2-(3-fluorophenyl)ethyl]-1-(prop-2-ene-1-sulfonyl)piperidine
• Synonyms: 1-(allylsulfonyl)-3-[2-(3-fluorophenyl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.176524
• LogD (pH = 7.4): 3.176524
• Log P: 3.176524
• Molar Refractivity: 83.2738 cm^3
• Polarizability: 32.67346 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.96
• LOG S: -4.27
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 5