4-[2-hydroxy-4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-1-phenylpiperazin-2-one

• ChemBase ID: 700277
• Molecular Formular: C18H16N6O3
• Molecular Mass: 364.35804
• Monoisotopic Mass: 364.1283884
• SMILES: C(=O)(c1c(cc(n2nnnc2)cc1)O)N1CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)C(=O)c1ccc(cc1O)n1cnnn1
• InChI: InChI=1S/C18H16N6O3/c25-16-10-14(24-12-19-20-21-24)6-7-15(16)18(27)22-8-9-23(17(26)11-22)13-4-2-1-3-5-13/h1-7,10,12,25H,8-9,11H2
• InChIKey: FVADEYAWJBMZHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.992277
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2585381
• LogD (pH = 7.4): 1.1618599
• Log P: 1.2599236
• Molar Refractivity: 99.3544 cm^3
• Polarizability: 36.572174 Å^3
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.04
• LOG S: -2.62
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 3