4-[4-(furan-2-carbonyl)piperazin-1-yl]aniline

• ChemBase ID: 122541
• Molecular Formular: C15H17N3O2
• Molecular Mass: 271.31438
• Monoisotopic Mass: 271.1320768
• SMILES: C(=O)(N1CCN(c2ccc(N)cc2)CC1)c1occc1
• Canonical SMILES: Nc1ccc(cc1)N1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C15H17N3O2/c16-12-3-5-13(6-4-12)17-7-9-18(10-8-17)15(19)14-2-1-11-20-14/h1-6,11H,7-10,16H2
• InChIKey: ZTUZXUBGODXJRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(furan-2-carbonyl)piperazin-1-yl]aniline
• IUPAC Traditional name: 4-[4-(furan-2-carbonyl)piperazin-1-yl]aniline
• Synonyms: (4-(4-aminophenyl)piperazin-1-yl)(furan-2-yl)methanone

Database IDs

• PubChem SID: 162216894
• PubChem CID: 935439

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7589394
• LogD (pH = 7.4): 1.2297325
• Log P: 1.2407987
• Molar Refractivity: 78.5697 cm^3
• Polarizability: 28.553719 Å^3
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true