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

• ChemBase ID: 852119
• Molecular Formular: C20H23F3N2O
• Molecular Mass: 364.4046296
• Monoisotopic Mass: 364.17624803
• SMILES: C(c1cc(CN2CCN(Cc3c(CO)cccc3)CC2)ccc1)(F)(F)F
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H23F3N2O/c21-20(22,23)19-7-3-4-16(12-19)13-24-8-10-25(11-9-24)14-17-5-1-2-6-18(17)15-26/h1-7,12,26H,8-11,13-15H2
• InChIKey: LHXSUPWXKZFVKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.946132
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3275641
• LogD (pH = 7.4): 3.056566
• Log P: 3.596734
• Molar Refractivity: 98.053 cm^3
• Polarizability: 36.6845 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.01
• LOG S: -2.56
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 6