1-(2H-1,3-benzodioxol-5-ylmethyl)-4-({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperazine

• ChemBase ID: 409814
• Molecular Formular: C22H23FN4O3
• Molecular Mass: 410.4414232
• Monoisotopic Mass: 410.17541884
• SMILES: n1c(onc1Cc1c(F)cccc1)CN1CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: Fc1ccccc1Cc1noc(n1)CN1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H23FN4O3/c23-18-4-2-1-3-17(18)12-21-24-22(30-25-21)14-27-9-7-26(8-10-27)13-16-5-6-19-20(11-16)29-15-28-19/h1-6,11H,7-10,12-15H2
• InChIKey: BDMPTYMVNKQVNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperazine
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperazine
• Synonyms: 1-(1,3-benzodioxol-5-ylmethyl)-4-{[3-(2-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.2078054
• LogD (pH = 7.4): 3.4841976
• Log P: 3.5973725
• Molar Refractivity: 110.5361 cm^3
• Polarizability: 41.908943 Å^3
• Polar Surface Area: 63.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.3
• LOG S: -1.31
• Polar Surface Area: 63.86 Å^2
• Rotatable Bonds: 6