3-[4-(diphenylmethyl)piperazin-1-yl]propanoic acid

• ChemBase ID: 120842
• Molecular Formular: C20H24N2O2
• Molecular Mass: 324.41676
• Monoisotopic Mass: 324.18377802
• SMILES: N1(C(c2ccccc2)c2ccccc2)CCN(CCC(=O)O)CC1
• Canonical SMILES: OC(=O)CCN1CCN(CC1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H24N2O2/c23-19(24)11-12-21-13-15-22(16-14-21)20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,20H,11-16H2,(H,23,24)
• InChIKey: HLPZUWYDUBCWFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(diphenylmethyl)piperazin-1-yl]propanoic acid
• IUPAC Traditional name: 3-[4-(diphenylmethyl)piperazin-1-yl]propanoic acid
• Synonyms: 3-(4-benzhydrylpiperazin-1-yl)propanoic acid

Database IDs

• PubChem SID: 162215195
• PubChem CID: 4741597

CALCULATED PROPERTIES

• Acid pKa: 2.648019
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.52689123
• LogD (pH = 7.4): 0.51544887
• Log P: 0.5313282
• Molar Refractivity: 95.7176 cm^3
• Polarizability: 37.49735 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true