4-[4-(9H-fluoren-9-yl)piperazin-1-yl]-4-oxobutanoic acid

• ChemBase ID: 239741
• Molecular Formular: C21H22N2O3
• Molecular Mass: 350.41098
• Monoisotopic Mass: 350.16304257
• SMILES: C1(c2c(c3c1cccc3)cccc2)N1CCN(C(=O)CCC(=O)O)CC1
• Canonical SMILES: OC(=O)CCC(=O)N1CCN(CC1)C1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C21H22N2O3/c24-19(9-10-20(25)26)22-11-13-23(14-12-22)21-17-7-3-1-5-15(17)16-6-2-4-8-18(16)21/h1-8,21H,9-14H2,(H,25,26)
• InChIKey: ZXUIBNUAZPYGAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(9H-fluoren-9-yl)piperazin-1-yl]-4-oxobutanoic acid
• IUPAC Traditional name: 4-[4-(9H-fluoren-9-yl)piperazin-1-yl]-4-oxobutanoic acid
• Synonyms: 4-[4-(9H-fluoren-9-yl)piperazin-1-yl]-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD03086716
• PubChem SID: 164295651
• PubChem CID: 2814973

CALCULATED PROPERTIES

• Acid pKa: 3.946074
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.37851158
• LogD (pH = 7.4): -0.66090155
• Log P: -0.38464546
• Molar Refractivity: 99.1763 cm^3
• Polarizability: 39.63079 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.77

Product Information

• Purity: 95%