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

• ChemBase ID: 496688
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: n1c(noc1CN1CCN(c2c(c(ccc2)C)C)CC1)c1ccccc1
• Canonical SMILES: Cc1c(C)cccc1N1CCN(CC1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H24N4O/c1-16-7-6-10-19(17(16)2)25-13-11-24(12-14-25)15-20-22-21(23-26-20)18-8-4-3-5-9-18/h3-10H,11-15H2,1-2H3
• InChIKey: LVMRTHLTJDIZTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9882135
• LogD (pH = 7.4): 5.0136814
• Log P: 5.070563
• Molar Refractivity: 116.5859 cm^3
• Polarizability: 39.996178 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.71
• LOG S: -4.11
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 4