2-{1-benzyl-4-[(2,5-difluorophenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 342443
• Molecular Formular: C20H24F2N2O
• Molecular Mass: 346.4141664
• Monoisotopic Mass: 346.18566984
• SMILES: N1(C(CN(Cc2c(ccc(c2)F)F)CC1)CCO)Cc1ccccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1)Cc1cc(F)ccc1F
• InChI: InChI=1S/C20H24F2N2O/c21-18-6-7-20(22)17(12-18)14-23-9-10-24(19(15-23)8-11-25)13-16-4-2-1-3-5-16/h1-7,12,19,25H,8-11,13-15H2
• InChIKey: MNTVHNTUDZIHIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-benzyl-4-[(2,5-difluorophenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-benzyl-4-[(2,5-difluorophenyl)methyl]piperazin-2-yl}ethanol
• Synonyms: 2-[1-benzyl-4-(2,5-difluorobenzyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.921743
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6559327
• LogD (pH = 7.4): 2.4271426
• Log P: 3.201264
• Molar Refractivity: 96.5241 cm^3
• Polarizability: 36.89894 Å^3
• Polar Surface Area: 26.71 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 4.06
• LOG S: -2.05
• Polar Surface Area: 26.71 Å^2