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

• ChemBase ID: 84738
• Molecular Formular: C14H19ClN2O
• Molecular Mass: 266.76646
• Monoisotopic Mass: 266.11859092
• SMILES: N1(C(=O)C(Cl)C)CCN(CC1)Cc1ccccc1
• Canonical SMILES: CC(C(=O)N1CCN(CC1)Cc1ccccc1)Cl
• InChI: InChI=1S/C14H19ClN2O/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
• InChIKey: MYVCCLONWCATKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-benzylpiperazin-1-yl)-2-chloropropan-1-one
• IUPAC Traditional name: 1-(4-benzylpiperazin-1-yl)-2-chloropropan-1-one
• Synonyms: 1-(4-benzylpiperazino)-2-chloropropan-1-one; 1-benzyl-4-(2-chloropropanoyl)piperazine

Database IDs

• MDL Number: MFCD01314144
• PubChem SID: 162071854
• PubChem CID: 2794889

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

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.612

Product Information

• Purity: 95%