2-{4-[(3,5-difluorophenyl)methyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 513479
• Molecular Formular: C21H26F2N2O2
• Molecular Mass: 376.4401464
• Monoisotopic Mass: 376.19623452
• SMILES: N1(C(CN(Cc2cc(cc(c2)F)F)CC1)CCO)Cc1cc(OC)ccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C21H26F2N2O2/c1-27-21-4-2-3-16(11-21)14-25-7-6-24(15-20(25)5-8-26)13-17-9-18(22)12-19(23)10-17/h2-4,9-12,20,26H,5-8,13-15H2,1H3
• InChIKey: XYLGRCOMCFYPRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(3,5-difluorophenyl)methyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[(3,5-difluorophenyl)methyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-yl}ethanol
• Synonyms: 2-[4-(3,5-difluorobenzyl)-1-(3-methoxybenzyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.77518535
• LogD (pH = 7.4): 2.5040016
• Log P: 3.0435927
• Molar Refractivity: 102.9873 cm^3
• Polarizability: 39.429714 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.98
• LOG S: -1.54
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 6