4-[4-(diphenylmethyl)piperazin-1-yl]-4-oxobutanoic acid

• ChemBase ID: 240040
• Molecular Formular: C21H24N2O3
• Molecular Mass: 352.42686
• Monoisotopic Mass: 352.17869264
• SMILES: N1(C(=O)CCC(=O)O)CCN(C(c2ccccc2)c2ccccc2)CC1
• Canonical SMILES: OC(=O)CCC(=O)N1CCN(CC1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H24N2O3/c24-19(11-12-20(25)26)22-13-15-23(16-14-22)21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,21H,11-16H2,(H,25,26)
• InChIKey: YJRWCBSDWHJGSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01350523
• PubChem SID: 164295950
• PubChem CID: 1211828

CALCULATED PROPERTIES

• Acid pKa: 3.9907057
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.023105593
• LogD (pH = 7.4): -0.35038272
• Log P: -0.031703968
• Molar Refractivity: 100.0981 cm^3
• Polarizability: 39.005028 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.874

Product Information

• Purity: 95%