4-amino-1-(4-phenylpiperazin-1-yl)butan-1-one dihydrochloride

• ChemBase ID: 272975
• Molecular Formular: C14H23Cl2N3O
• Molecular Mass: 320.25792
• Monoisotopic Mass: 319.12181773
• SMILES: N1(C(=O)CCCN)CCN(CC1)c1ccccc1.Cl.Cl
• Canonical SMILES: NCCCC(=O)N1CCN(CC1)c1ccccc1.Cl.Cl
• InChI: InChI=1S/C14H21N3O.2ClH/c15-8-4-7-14(18)17-11-9-16(10-12-17)13-5-2-1-3-6-13;;/h1-3,5-6H,4,7-12,15H2;2*1H
• InChIKey: IEEPKDJEGQVJEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-(4-phenylpiperazin-1-yl)butan-1-one dihydrochloride
• IUPAC Traditional name: 4-amino-1-(4-phenylpiperazin-1-yl)butan-1-one dihydrochloride
• Synonyms: 4-amino-1-(4-phenylpiperazin-1-yl)butan-1-one dihydrochloride

Database IDs

• MDL Number: MFCD18483231
• PubChem SID: 164328885
• PubChem CID: 54592709

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2650557
• LogD (pH = 7.4): -1.7013416
• Log P: 0.7568477
• Molar Refractivity: 73.622 cm^3
• Polarizability: 28.208078 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.378

Product Information

• Purity: 95%