1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)piperazine

• ChemBase ID: 330672
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: c1(oc(nn1)C(C)(C)C)N1CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: CC(c1nnc(o1)N1CCN(CC1)Cc1ccc2c(c1)OCO2)(C)C
• InChI: InChI=1S/C18H24N4O3/c1-18(2,3)16-19-20-17(25-16)22-8-6-21(7-9-22)11-13-4-5-14-15(10-13)24-12-23-14/h4-5,10H,6-9,11-12H2,1-3H3
• InChIKey: TWBCRGRPWSGPMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)piperazine
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)piperazine
• Synonyms: 1-(1,3-benzodioxol-5-ylmethyl)-4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.8016291
• LogD (pH = 7.4): 2.810054
• Log P: 2.8644068
• Molar Refractivity: 95.4582 cm^3
• Polarizability: 35.948315 Å^3
• Polar Surface Area: 63.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.84
• LOG S: -3.26
• Polar Surface Area: 63.86 Å^2
• Rotatable Bonds: 4