1-[(3-methylphenyl)methyl]-4-[4-(4H-1,2,4-triazol-4-yl)benzoyl]piperazine

• ChemBase ID: 550835
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: n1(cnnc1)c1ccc(C(=O)N2CCN(Cc3cc(ccc3)C)CC2)cc1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)c1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C21H23N5O/c1-17-3-2-4-18(13-17)14-24-9-11-25(12-10-24)21(27)19-5-7-20(8-6-19)26-15-22-23-16-26/h2-8,13,15-16H,9-12,14H2,1H3
• InChIKey: YGYXBZYDAWPJIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methylphenyl)methyl]-4-[4-(4H-1,2,4-triazol-4-yl)benzoyl]piperazine
• IUPAC Traditional name: 1-[(3-methylphenyl)methyl]-4-[4-(1,2,4-triazol-4-yl)benzoyl]piperazine
• Synonyms: 1-(3-methylbenzyl)-4-[4-(4H-1,2,4-triazol-4-yl)benzoyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6087459
• LogD (pH = 7.4): 2.0009344
• Log P: 2.158965
• Molar Refractivity: 118.7983 cm^3
• Polarizability: 40.732475 Å^3
• Polar Surface Area: 54.26 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: 2.11
• LOG S: -3.64
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4