1-methanesulfonyl-3-[2-(3-methoxyphenyl)ethyl]piperidine

• ChemBase ID: 816928
• Molecular Formular: C15H23NO3S
• Molecular Mass: 297.41302
• Monoisotopic Mass: 297.1398646
• SMILES: S(=O)(=O)(N1CC(CCc2cc(OC)ccc2)CCC1)C
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C15H23NO3S/c1-19-15-7-3-5-13(11-15)8-9-14-6-4-10-16(12-14)20(2,17)18/h3,5,7,11,14H,4,6,8-10,12H2,1-2H3
• InChIKey: ASBYPWAWMULIDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9927117
• LogD (pH = 7.4): 1.9927117
• Log P: 1.9927117
• Molar Refractivity: 80.2341 cm^3
• Polarizability: 32.086853 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.97
• LOG S: -3.01
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3