1-[(4-methylphenyl)methyl]-4-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]piperazin-2-one

• ChemBase ID: 654106
• Molecular Formular: C15H18N6O2
• Molecular Mass: 314.34242
• Monoisotopic Mass: 314.14912385
• SMILES: n1(nnnc1)CC(=O)N1CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(=O)Cn1cnnn1
• InChI: InChI=1S/C15H18N6O2/c1-12-2-4-13(5-3-12)8-19-6-7-20(9-14(19)22)15(23)10-21-11-16-17-18-21/h2-5,11H,6-10H2,1H3
• InChIKey: YCZWSVSZSZUNIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methylphenyl)methyl]-4-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]piperazin-2-one
• IUPAC Traditional name: 1-[(4-methylphenyl)methyl]-4-[2-(1,2,3,4-tetrazol-1-yl)acetyl]piperazin-2-one
• Synonyms: 1-(4-methylbenzyl)-4-(1H-tetrazol-1-ylacetyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.414703
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.3441332
• LogD (pH = 7.4): -0.34413308
• Log P: -0.34413308
• Molar Refractivity: 96.6198 cm^3
• Polarizability: 31.390375 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.38
• LOG S: -1.82
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 4