4-(4-methoxyphenyl)-2-methyl-1-[2-(1H-1,2,4-triazol-1-yl)benzoyl]piperazine

• ChemBase ID: 469745
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: C(=O)(N1C(CN(c2ccc(cc2)OC)CC1)C)c1c(n2ncnc2)cccc1
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1)C)C(=O)c1ccccc1n1ncnc1
• InChI: InChI=1S/C21H23N5O2/c1-16-13-24(17-7-9-18(28-2)10-8-17)11-12-25(16)21(27)19-5-3-4-6-20(19)26-15-22-14-23-26/h3-10,14-16H,11-13H2,1-2H3
• InChIKey: IMGJONRWEPXGKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-2-methyl-1-[2-(1H-1,2,4-triazol-1-yl)benzoyl]piperazine
• IUPAC Traditional name: 4-(4-methoxyphenyl)-2-methyl-1-[2-(1,2,4-triazol-1-yl)benzoyl]piperazine
• Synonyms: 4-(4-methoxyphenyl)-2-methyl-1-[2-(1H-1,2,4-triazol-1-yl)benzoyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6481264
• LogD (pH = 7.4): 2.667429
• Log P: 2.6676807
• Molar Refractivity: 109.8962 cm^3
• Polarizability: 41.088154 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.04
• LOG S: -2.84
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 4