1-phenyl-4-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]piperazin-2-one

• ChemBase ID: 512374
• Molecular Formular: C14H16N6O2
• Molecular Mass: 300.31584
• Monoisotopic Mass: 300.13347378
• SMILES: N1(C(=O)CN(C(=O)CCn2nnnc2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccccc1)CCn1cnnn1
• InChI: InChI=1S/C14H16N6O2/c21-13(6-7-19-11-15-16-17-19)18-8-9-20(14(22)10-18)12-4-2-1-3-5-12/h1-5,11H,6-10H2
• InChIKey: FWYIZEULWCDJMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-4-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]piperazin-2-one
• IUPAC Traditional name: 1-phenyl-4-[3-(1,2,3,4-tetrazol-1-yl)propanoyl]piperazin-2-one
• Synonyms: 1-phenyl-4-[3-(1H-tetrazol-1-yl)propanoyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.302873
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.68705654
• LogD (pH = 7.4): -0.6870564
• Log P: -0.6870564
• Molar Refractivity: 91.443 cm^3
• Polarizability: 29.625483 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: -0.05
• LOG S: -2.66
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 4