1-[(4-methanesulfonylphenyl)methyl]-2-(methoxymethyl)piperidine

• ChemBase ID: 701273
• Molecular Formular: C15H23NO3S
• Molecular Mass: 297.41302
• Monoisotopic Mass: 297.1398646
• SMILES: S(=O)(=O)(c1ccc(CN2C(COC)CCCC2)cc1)C
• Canonical SMILES: COCC1CCCCN1Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C15H23NO3S/c1-19-12-14-5-3-4-10-16(14)11-13-6-8-15(9-7-13)20(2,17)18/h6-9,14H,3-5,10-12H2,1-2H3
• InChIKey: WZSPIIGXDWAAJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methanesulfonylphenyl)methyl]-2-(methoxymethyl)piperidine
• IUPAC Traditional name: 1-[(4-methanesulfonylphenyl)methyl]-2-(methoxymethyl)piperidine
• Synonyms: 2-(methoxymethyl)-1-[4-(methylsulfonyl)benzyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.698076
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.52665263
• LogD (pH = 7.4): 1.5599415
• Log P: 1.6181089
• Molar Refractivity: 81.46 cm^3
• Polarizability: 32.523396 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.69
• LOG S: -0.95
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5