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

• ChemBase ID: 863661
• Molecular Formular: C21H21ClN4O3
• Molecular Mass: 412.86944
• Monoisotopic Mass: 412.13021823
• SMILES: n1c(noc1CN1CCN(Cc2cc3c(OCO3)cc2)CC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc(n1)CN1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H21ClN4O3/c22-17-4-2-16(3-5-17)21-23-20(29-24-21)13-26-9-7-25(8-10-26)12-15-1-6-18-19(11-15)28-14-27-18/h1-6,11H,7-10,12-14H2
• InChIKey: UWOFUASRTFXKGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.5745869
• LogD (pH = 7.4): 3.9158676
• Log P: 4.051812
• Molar Refractivity: 121.1893 cm^3
• Polarizability: 43.02192 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: 3.9
• LOG S: -1.64
• Polar Surface Area: 63.86 Å^2
• Rotatable Bonds: 5