3-methyl-1-[(3-methylphenyl)methyl]-4-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)piperazin-2-one

• ChemBase ID: 700543
• Molecular Formular: C22H23N5O2
• Molecular Mass: 389.45032
• Monoisotopic Mass: 389.185175
• SMILES: c1(C(=O)N2C(C(=O)N(Cc3cc(ccc3)C)CC2)C)nnn(c1)c1ccccc1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(C(C1=O)C)C(=O)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C22H23N5O2/c1-16-7-6-8-18(13-16)14-25-11-12-26(17(2)21(25)28)22(29)20-15-27(24-23-20)19-9-4-3-5-10-19/h3-10,13,15,17H,11-12,14H2,1-2H3
• InChIKey: SIPRWSCAVVHNFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-[(3-methylphenyl)methyl]-4-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)piperazin-2-one
• IUPAC Traditional name: 3-methyl-1-[(3-methylphenyl)methyl]-4-(1-phenyl-1,2,3-triazole-4-carbonyl)piperazin-2-one
• Synonyms: 3-methyl-1-(3-methylbenzyl)-4-[(1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.576624
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.115558
• LogD (pH = 7.4): 3.115558
• Log P: 3.115558
• Molar Refractivity: 111.1554 cm^3
• Polarizability: 42.254177 Å^3
• Polar Surface Area: 71.33 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: 1.66
• LOG S: -3.46
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 4