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

• ChemBase ID: 489944
• Molecular Formular: C22H24N4O4
• Molecular Mass: 408.45036
• Monoisotopic Mass: 408.17975527
• SMILES: n1c(onc1COc1ccccc1)CN1CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: c1ccc(cc1)OCc1noc(n1)CN1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H24N4O4/c1-2-4-18(5-3-1)27-15-21-23-22(30-24-21)14-26-10-8-25(9-11-26)13-17-6-7-19-20(12-17)29-16-28-19/h1-7,12H,8-11,13-16H2
• InChIKey: VJIPPGQIQZWRIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.7620869
• LogD (pH = 7.4): 3.0237937
• Log P: 3.132424
• Molar Refractivity: 111.5599 cm^3
• Polarizability: 42.9874 Å^3
• Polar Surface Area: 73.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 2.78
• LOG S: -0.63
• Polar Surface Area: 73.09 Å^2
• Rotatable Bonds: 7