4-oxo-4-(4-phenylpiperazin-1-yl)butanoic acid

• ChemBase ID: 239738
• Molecular Formular: C14H18N2O3
• Molecular Mass: 262.30432
• Monoisotopic Mass: 262.13174245
• SMILES: N1(C(=O)CCC(=O)O)CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)CCC(=O)O
• InChI: InChI=1S/C14H18N2O3/c17-13(6-7-14(18)19)16-10-8-15(9-11-16)12-4-2-1-3-5-12/h1-5H,6-11H2,(H,18,19)
• InChIKey: LAXKHGHYLUXJEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-4-(4-phenylpiperazin-1-yl)butanoic acid
• IUPAC Traditional name: 4-oxo-4-(4-phenylpiperazin-1-yl)butanoic acid
• Synonyms: 4-oxo-4-(4-phenylpiperazin-1-yl)butanoic acid

Database IDs

• MDL Number: MFCD00736377
• PubChem SID: 164295648
• PubChem CID: 851810

CALCULATED PROPERTIES

• Acid pKa: 4.4842267
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2634877
• LogD (pH = 7.4): -1.9870274
• Log P: 0.61453044
• Molar Refractivity: 71.7012 cm^3
• Polarizability: 27.215652 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.505

Product Information

• Purity: 95%