2-amino-1-(4-benzylpiperazin-1-yl)-3-phenylpropan-1-one hydrochloride

• ChemBase ID: 48885
• Molecular Formular: C20H26ClN3O
• Molecular Mass: 359.89294
• Monoisotopic Mass: 359.17644015
• SMILES: C(=O)(N1CCN(Cc2ccccc2)CC1)C(Cc1ccccc1)N.Cl
• Canonical SMILES: O=C(C(Cc1ccccc1)N)N1CCN(CC1)Cc1ccccc1.Cl
• InChI: InChI=1S/C20H25N3O.ClH/c21-19(15-17-7-3-1-4-8-17)20(24)23-13-11-22(12-14-23)16-18-9-5-2-6-10-18;/h1-10,19H,11-16,21H2;1H
• InChIKey: MNRVPFVNMBIYDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(4-benzylpiperazin-1-yl)-3-phenylpropan-1-one hydrochloride
• IUPAC Traditional name: 2-amino-1-(4-benzylpiperazin-1-yl)-3-phenylpropan-1-one hydrochloride
• Synonyms: 2-Amino-1-(4-benzyl-1-piperazinyl)-3-phenyl-1-propanone hydrochloride

Database IDs

• MDL Number: MFCD13562133
• PubChem SID: 162053648
• PubChem CID: 53409000

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.32244
• LogD (pH = 7.4): 1.5005877
• Log P: 2.2896173
• Molar Refractivity: 97.3946 cm^3
• Polarizability: 38.218117 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false