(1-methanesulfonyl-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)methanol

• ChemBase ID: 516982
• Molecular Formular: C15H20F3NO3S
• Molecular Mass: 351.3844096
• Monoisotopic Mass: 351.11159917
• SMILES: S(=O)(=O)(N1CCC(Cc2c(C(F)(F)F)cccc2)(CC1)CO)C
• Canonical SMILES: OCC1(CCN(CC1)S(=O)(=O)C)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C15H20F3NO3S/c1-23(21,22)19-8-6-14(11-20,7-9-19)10-12-4-2-3-5-13(12)15(16,17)18/h2-5,20H,6-11H2,1H3
• InChIKey: URQOMHHPYBDCAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methanesulfonyl-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)methanol
• IUPAC Traditional name: (1-methanesulfonyl-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)methanol
• Synonyms: {1-(methylsulfonyl)-4-[2-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094807
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.524985
• LogD (pH = 7.4): 1.524985
• Log P: 1.524985
• Molar Refractivity: 81.4704 cm^3
• Polarizability: 31.38265 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.93
• LOG S: -3.23
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3