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

• ChemBase ID: 540101
• Molecular Formular: C16H25NO2S
• Molecular Mass: 295.4402
• Monoisotopic Mass: 295.16060005
• SMILES: S(=O)(=O)(N1CC(CCc2c(C)cccc2)CCC1)CC
• Canonical SMILES: CCS(=O)(=O)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C16H25NO2S/c1-3-20(18,19)17-12-6-8-15(13-17)10-11-16-9-5-4-7-14(16)2/h4-5,7,9,15H,3,6,8,10-13H2,1-2H3
• InChIKey: ABSRJXQUQNJREL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1728015
• LogD (pH = 7.4): 3.1728015
• Log P: 3.1728015
• Molar Refractivity: 83.6845 cm^3
• Polarizability: 33.168118 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: -3.98
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3