2-ethoxy-4-({4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenol

• ChemBase ID: 786273
• Molecular Formular: C22H29FN2O3
• Molecular Mass: 388.4756632
• Monoisotopic Mass: 388.21622102
• SMILES: N1(C(CN(Cc2cc(c(cc2)O)OCC)CC1)CCO)Cc1ccc(F)cc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)Cc1ccc(c(c1)OCC)O
• InChI: InChI=1S/C22H29FN2O3/c1-2-28-22-13-18(5-8-21(22)27)14-24-10-11-25(20(16-24)9-12-26)15-17-3-6-19(23)7-4-17/h3-8,13,20,26-27H,2,9-12,14-16H2,1H3
• InChIKey: CQDDIGWEODWRDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.9195
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6626798
• LogD (pH = 7.4): 2.3956883
• Log P: 2.9541333
• Molar Refractivity: 109.5004 cm^3
• Polarizability: 42.209118 Å^3
• Polar Surface Area: 56.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.63
• LOG S: -1.68
• Polar Surface Area: 56.17 Å^2
• Rotatable Bonds: 6