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

• ChemBase ID: 468555
• Molecular Formular: C20H20N6O2
• Molecular Mass: 376.4118
• Monoisotopic Mass: 376.16477391
• SMILES: N1(C(=O)CN(C(=O)CCn2nnnc2)CC1)c1c(c2ccccc2)cccc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccccc1c1ccccc1)CCn1cnnn1
• InChI: InChI=1S/C20H20N6O2/c27-19(10-11-25-15-21-22-23-25)24-12-13-26(20(28)14-24)18-9-5-4-8-17(18)16-6-2-1-3-7-16/h1-9,15H,10-14H2
• InChIKey: KAFCZFKMPHFJQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.289796
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.96016884
• LogD (pH = 7.4): 0.96016896
• Log P: 0.96016896
• Molar Refractivity: 116.5792 cm^3
• Polarizability: 40.496796 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.71
• LOG S: -3.4
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 5