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

• ChemBase ID: 603542
• Molecular Formular: C18H18N6O3
• Molecular Mass: 366.37392
• Monoisotopic Mass: 366.14403847
• SMILES: n1(nnnc1)c1ccc(CC(=O)N2CCN(C(=O)c3occc3)CC2)cc1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1ccco1)Cc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C18H18N6O3/c25-17(12-14-3-5-15(6-4-14)24-13-19-20-21-24)22-7-9-23(10-8-22)18(26)16-2-1-11-27-16/h1-6,11,13H,7-10,12H2
• InChIKey: XWZUTCUODAAGKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[4-(1,2,3,4-tetrazol-1-yl)phenyl]ethanone
• Synonyms: 1-(2-furoyl)-4-{[4-(1H-tetrazol-1-yl)phenyl]acetyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.2772629
• LogD (pH = 7.4): 0.27726296
• Log P: 0.27726296
• Molar Refractivity: 99.2988 cm^3
• Polarizability: 36.54542 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.29
• LOG S: -3.43
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 4