{1-[4-(trifluoromethyl)benzenesulfonyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol

• ChemBase ID: 863939
• Molecular Formular: C21H21F6NO3S
• Molecular Mass: 481.4517592
• Monoisotopic Mass: 481.11463386
• SMILES: S(=O)(=O)(N1CCC(Cc2cc(C(F)(F)F)ccc2)(CC1)CO)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: OCC1(CCN(CC1)S(=O)(=O)c1ccc(cc1)C(F)(F)F)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H21F6NO3S/c22-20(23,24)16-4-6-18(7-5-16)32(30,31)28-10-8-19(14-29,9-11-28)13-15-2-1-3-17(12-15)21(25,26)27/h1-7,12,29H,8-11,13-14H2
• InChIKey: OJOTVOCFDUQZQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[4-(trifluoromethyl)benzenesulfonyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol
• IUPAC Traditional name: {1-[4-(trifluoromethyl)benzenesulfonyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol
• Synonyms: (4-[3-(trifluoromethyl)benzyl]-1-{[4-(trifluoromethyl)phenyl]sulfonyl}-4-piperidinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094826
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5173597
• LogD (pH = 7.4): 4.5173597
• Log P: 4.5173597
• Molar Refractivity: 107.5931 cm^3
• Polarizability: 40.315456 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.76
• LOG S: -6.46
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4