1-(4-benzylpiperazin-1-yl)-2-chloropropan-1-one hydrochloride

• ChemBase ID: 85230
• Molecular Formular: C14H20Cl2N2O
• Molecular Mass: 303.2274
• Monoisotopic Mass: 302.09526863
• SMILES: N1(C(=O)C(Cl)C)CCN(CC1)Cc1ccccc1.Cl
• Canonical SMILES: CC(C(=O)N1CCN(CC1)Cc1ccccc1)Cl.Cl
• InChI: InChI=1S/C14H19ClN2O.ClH/c1-12(15)14(18)17-9-7-16(8-10-17)11-13-5-3-2-4-6-13;/h2-6,12H,7-11H2,1H3;1H
• InChIKey: PIMORPUGXSSTHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-benzylpiperazin-1-yl)-2-chloropropan-1-one hydrochloride
• IUPAC Traditional name: 1-(4-benzylpiperazin-1-yl)-2-chloropropan-1-one hydrochloride
• Synonyms: 1-(4-benzylpiperazino)-2-chloropropan-1-one hydrochloride

Database IDs

• MDL Number: MFCD00832312
• PubChem SID: 162072346
• PubChem CID: 2795235

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1619916
• LogD (pH = 7.4): 2.0551624
• Log P: 2.0947645
• Molar Refractivity: 74.1691 cm^3
• Polarizability: 28.88288 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true