2-{[2-(4-benzylpiperazin-1-yl)-2-oxoethyl](phenyl)amino}acetic acid

• ChemBase ID: 36410
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: C(=O)(N1CCN(Cc2ccccc2)CC1)CN(CC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CN(c1ccccc1)CC(=O)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C21H25N3O3/c25-20(16-24(17-21(26)27)19-9-5-2-6-10-19)23-13-11-22(12-14-23)15-18-7-3-1-4-8-18/h1-10H,11-17H2,(H,26,27)
• InChIKey: VLMMJKADPBJUHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(4-benzylpiperazin-1-yl)-2-oxoethyl](phenyl)amino}acetic acid
• IUPAC Traditional name: {[2-(4-benzylpiperazin-1-yl)-2-oxoethyl](phenyl)amino}acetic acid
• Synonyms: [[2-(4-Benzylpiperazin-1-yl)-2-oxoethyl](phenyl)-amino]acetic acid

Database IDs

• MDL Number: MFCD12027701
• PubChem SID: 160999717
• PubChem CID: 25220085

CALCULATED PROPERTIES

• Acid pKa: 3.9567316
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.35311326
• LogD (pH = 7.4): -0.73300695
• Log P: -0.36668476
• Molar Refractivity: 104.9341 cm^3
• Polarizability: 40.150764 Å^3
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false