2-{4-benzyl-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 499964
• Molecular Formular: C20H24F2N2O
• Molecular Mass: 346.4141664
• Monoisotopic Mass: 346.18566984
• SMILES: N1(C(CN(Cc2ccccc2)CC1)CCO)Cc1cc(c(cc1)F)F
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)Cc1ccccc1
• InChI: InChI=1S/C20H24F2N2O/c21-19-7-6-17(12-20(19)22)14-24-10-9-23(15-18(24)8-11-25)13-16-4-2-1-3-5-16/h1-7,12,18,25H,8-11,13-15H2
• InChIKey: XUDAGEMSDOEWDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-benzyl-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-benzyl-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl}ethanol
• Synonyms: 2-[4-benzyl-1-(3,4-difluorobenzyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.60883695
• LogD (pH = 7.4): 2.3823464
• Log P: 3.201264
• Molar Refractivity: 96.5241 cm^3
• Polarizability: 36.896515 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: 3.99
• LOG S: -1.74
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 6