2-{4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-[(2-fluorophenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 583460
• Molecular Formular: C21H24ClFN2O3
• Molecular Mass: 406.8782632
• Monoisotopic Mass: 406.14594854
• SMILES: N1(Cc2c(F)cccc2)C(CN(Cc2c(cc3c(c2)OCO3)Cl)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C21H24ClFN2O3/c22-18-10-21-20(27-14-28-21)9-16(18)11-24-6-7-25(17(13-24)5-8-26)12-15-3-1-2-4-19(15)23/h1-4,9-10,17,26H,5-8,11-14H2
• InChIKey: TXHPURACGQCCJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-[(2-fluorophenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-[(2-fluorophenyl)methyl]piperazin-2-yl}ethanol
• Synonyms: 2-[4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(2-fluorobenzyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.451264
• LogD (pH = 7.4): 3.0150201
• Log P: 3.2858403
• Molar Refractivity: 106.8794 cm^3
• Polarizability: 41.608757 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.27
• LOG S: -1.45
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 6