2-[4-(diphenylmethyl)piperazin-1-yl]acetic acid

• ChemBase ID: 30482
• Molecular Formular: C19H22N2O2
• Molecular Mass: 310.39018
• Monoisotopic Mass: 310.16812795
• SMILES: N1(C(c2ccccc2)c2ccccc2)CCN(CC(=O)O)CC1
• Canonical SMILES: OC(=O)CN1CCN(CC1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C19H22N2O2/c22-18(23)15-20-11-13-21(14-12-20)19(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,19H,11-15H2,(H,22,23)
• InChIKey: YCKSFFKKEWTLIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(diphenylmethyl)piperazin-1-yl]acetic acid
• IUPAC Traditional name: [4-(diphenylmethyl)piperazin-1-yl]acetic acid
• Synonyms: (4-Benzhydryl-piperazin-1-yl)-acetic acid

Database IDs

• MDL Number: MFCD00573074
• PubChem SID: 160993789
• PubChem CID: 4741586

CALCULATED PROPERTIES

• Acid pKa: 3.6259043
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.29640168
• LogD (pH = 7.4): 0.2815078
• Log P: 0.29926476
• Molar Refractivity: 91.0182 cm^3
• Polarizability: 35.65253 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false