2-[2-(4-methanesulfonylphenyl)ethyl]-1-methylpiperidine

• ChemBase ID: 578313
• Molecular Formular: C15H23NO2S
• Molecular Mass: 281.41362
• Monoisotopic Mass: 281.14494998
• SMILES: S(=O)(=O)(c1ccc(CCC2N(C)CCCC2)cc1)C
• Canonical SMILES: CN1CCCCC1CCc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C15H23NO2S/c1-16-12-4-3-5-14(16)9-6-13-7-10-15(11-8-13)19(2,17)18/h7-8,10-11,14H,3-6,9,12H2,1-2H3
• InChIKey: PGTGAOAQNDOFNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-methanesulfonylphenyl)ethyl]-1-methylpiperidine
• IUPAC Traditional name: 2-[2-(4-methanesulfonylphenyl)ethyl]-1-methylpiperidine
• Synonyms: 1-methyl-2-{2-[4-(methylsulfonyl)phenyl]ethyl}piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.714432
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.13541673
• LogD (pH = 7.4): 1.6349472
• Log P: 2.3983142
• Molar Refractivity: 79.7725 cm^3
• Polarizability: 31.756367 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: 2.12
• LOG S: -2.06
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 4