4-(2H-1,3-benzodioxol-5-yl)-2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}phenol

• ChemBase ID: 509769
• Molecular Formular: C24H23FN2O3
• Molecular Mass: 406.4494232
• Monoisotopic Mass: 406.16927083
• SMILES: N1(c2c(F)cccc2)CCN(Cc2cc(c3cc4c(OCO4)cc3)ccc2O)CC1
• Canonical SMILES: Oc1ccc(cc1CN1CCN(CC1)c1ccccc1F)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H23FN2O3/c25-20-3-1-2-4-21(20)27-11-9-26(10-12-27)15-19-13-17(5-7-22(19)28)18-6-8-23-24(14-18)30-16-29-23/h1-8,13-14,28H,9-12,15-16H2
• InChIKey: JASRSMRFUCXAQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2H-1,3-benzodioxol-5-yl)-2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}phenol
• IUPAC Traditional name: 4-(2H-1,3-benzodioxol-5-yl)-2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}phenol
• Synonyms: 4-(1,3-benzodioxol-5-yl)-2-{[4-(2-fluorophenyl)-1-piperazinyl]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.878568
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1875463
• LogD (pH = 7.4): 3.9079149
• Log P: 4.2389526
• Molar Refractivity: 114.2497 cm^3
• Polarizability: 44.721466 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.97
• LOG S: -4.42
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 4