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

• ChemBase ID: 359938
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: n1c(noc1CN1CCN(Cc2cc3c(OCO3)cc2)CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1noc(n1)CN1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H22N4O3/c1-2-4-17(5-3-1)21-22-20(28-23-21)14-25-10-8-24(9-11-25)13-16-6-7-18-19(12-16)27-15-26-18/h1-7,12H,8-11,13-15H2
• InChIKey: CEJCMNNPZLFYNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.0047925
• LogD (pH = 7.4): 3.3501034
• Log P: 3.4876242
• Molar Refractivity: 116.3845 cm^3
• Polarizability: 41.140194 Å^3
• Polar Surface Area: 63.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.19
• LOG S: -0.87
• Polar Surface Area: 63.86 Å^2
• Rotatable Bonds: 5