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

• ChemBase ID: 381307
• Molecular Formular: C16H24FNO2S
• Molecular Mass: 313.4306632
• Monoisotopic Mass: 313.15117823
• SMILES: S(=O)(=O)(N1CC(CCc2cc(F)ccc2)CCC1)C(C)C
• Canonical SMILES: Fc1cccc(c1)CCC1CCCN(C1)S(=O)(=O)C(C)C
• InChI: InChI=1S/C16H24FNO2S/c1-13(2)21(19,20)18-10-4-6-15(12-18)9-8-14-5-3-7-16(17)11-14/h3,5,7,11,13,15H,4,6,8-10,12H2,1-2H3
• InChIKey: ORBZYXLZKVMQCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3-fluorophenyl)ethyl]-1-(propane-2-sulfonyl)piperidine
• IUPAC Traditional name: 3-[2-(3-fluorophenyl)ethyl]-1-(propane-2-sulfonyl)piperidine
• Synonyms: 3-[2-(3-fluorophenyl)ethyl]-1-(isopropylsulfonyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3708463
• LogD (pH = 7.4): 3.3708463
• Log P: 3.3708463
• Molar Refractivity: 83.4023 cm^3
• Polarizability: 32.91883 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: 4.03
• LOG S: -4.34
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3