4-({4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)-2,6-dimethoxyphenol

• ChemBase ID: 523529
• Molecular Formular: C22H29FN2O4
• Molecular Mass: 404.4750632
• Monoisotopic Mass: 404.21113564
• SMILES: N1(C(CN(Cc2cc(c(c(c2)OC)O)OC)CC1)CCO)Cc1ccc(F)cc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)Cc1cc(OC)c(c(c1)OC)O
• InChI: InChI=1S/C22H29FN2O4/c1-28-20-11-17(12-21(29-2)22(20)27)13-24-8-9-25(19(15-24)7-10-26)14-16-3-5-18(23)6-4-16/h3-6,11-12,19,26-27H,7-10,13-15H2,1-2H3
• InChIKey: OPZVIMGTFJLICK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)-2,6-dimethoxyphenol
• IUPAC Traditional name: 4-({4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)-2,6-dimethoxyphenol
• Synonyms: 4-{[4-(4-fluorobenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]methyl}-2,6-dimethoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.332801
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.2642044
• LogD (pH = 7.4): 1.9628063
• Log P: 2.251209
• Molar Refractivity: 111.215 cm^3
• Polarizability: 42.900715 Å^3
• Polar Surface Area: 65.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.88
• LOG S: -1.09
• Polar Surface Area: 65.4 Å^2
• Rotatable Bonds: 6