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

• ChemBase ID: 703722
• Molecular Formular: C13H18F2N2O
• Molecular Mass: 256.2916264
• Monoisotopic Mass: 256.13871965
• SMILES: N1(Cc2cc(c(cc2)F)F)C(CCO)CNCC1
• Canonical SMILES: OCCC1CNCCN1Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C13H18F2N2O/c14-12-2-1-10(7-13(12)15)9-17-5-4-16-8-11(17)3-6-18/h1-2,7,11,16,18H,3-6,8-9H2
• InChIKey: GUXIIDOQCZJWFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921757
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9789524
• LogD (pH = 7.4): -0.5488595
• Log P: 1.0937428
• Molar Refractivity: 66.6168 cm^3
• Polarizability: 25.516312 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.86
• LOG S: -0.8
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 4