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

• ChemBase ID: 693331
• Molecular Formular: C23H30F2N2O3
• Molecular Mass: 420.4927064
• Monoisotopic Mass: 420.22244927
• SMILES: N1(C(CN(Cc2cc(c(cc2)OC)COC)CC1)CCO)Cc1cc(c(cc1)F)F
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)Cc1ccc(c(c1)COC)OC
• InChI: InChI=1S/C23H30F2N2O3/c1-29-16-19-11-17(4-6-23(19)30-2)13-26-8-9-27(20(15-26)7-10-28)14-18-3-5-21(24)22(25)12-18/h3-6,11-12,20,28H,7-10,13-16H2,1-2H3
• InChIKey: JYEIHQWLTSYNAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.78827614
• LogD (pH = 7.4): 2.4779575
• Log P: 2.9193695
• Molar Refractivity: 114.5544 cm^3
• Polarizability: 43.808735 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.69
• LOG S: -1.78
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 7