[1-(quinoxalin-2-yl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol

• ChemBase ID: 498324
• Molecular Formular: C22H22F3N3O
• Molecular Mass: 401.4247896
• Monoisotopic Mass: 401.171497
• SMILES: n1c(N2CCC(Cc3cc(C(F)(F)F)ccc3)(CC2)CO)cnc2c1cccc2
• Canonical SMILES: OCC1(CCN(CC1)c1cnc2c(n1)cccc2)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H22F3N3O/c23-22(24,25)17-5-3-4-16(12-17)13-21(15-29)8-10-28(11-9-21)20-14-26-18-6-1-2-7-19(18)27-20/h1-7,12,14,29H,8-11,13,15H2
• InChIKey: CAPYDACPBFIMFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(quinoxalin-2-yl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• IUPAC Traditional name: [1-(quinoxalin-2-yl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• Synonyms: {1-quinoxalin-2-yl-4-[3-(trifluoromethyl)benzyl]piperidin-4-yl}methanol

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 105.8026 cm^3
• Polarizability: 40.42053 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.094916
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.6135707
• LogD (pH = 7.4): 4.614451
• Log P: 4.614462

供应商提供(Chembridge)

• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 3.28
• LOG S: -4.93