2-{1-benzyl-4-[3-(trifluoromethyl)pyridin-2-yl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 832017
• Molecular Formular: C19H22F3N3O
• Molecular Mass: 365.3926896
• Monoisotopic Mass: 365.171497
• SMILES: c1(N2CC(N(Cc3ccccc3)CC2)CCO)c(C(F)(F)F)cccn1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C19H22F3N3O/c20-19(21,22)17-7-4-9-23-18(17)25-11-10-24(16(14-25)8-12-26)13-15-5-2-1-3-6-15/h1-7,9,16,26H,8,10-14H2
• InChIKey: FJTFNKIDZFNKGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-benzyl-4-[3-(trifluoromethyl)pyridin-2-yl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-benzyl-4-[3-(trifluoromethyl)pyridin-2-yl]piperazin-2-yl}ethanol
• Synonyms: 2-{1-benzyl-4-[3-(trifluoromethyl)-2-pyridinyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921722
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0555398
• LogD (pH = 7.4): 2.8036656
• Log P: 3.3371408
• Molar Refractivity: 96.1075 cm^3
• Polarizability: 35.46979 Å^3
• Polar Surface Area: 39.6 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: 3.5
• LOG S: -3.85
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 6