2-chloro-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 251578
• Molecular Formular: C17H19ClN2O
• Molecular Mass: 302.79856
• Monoisotopic Mass: 302.11859092
• SMILES: N1(C(=O)CCl)CCN(Cc2c3c(ccc2)cccc3)CC1
• Canonical SMILES: ClCC(=O)N1CCN(CC1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C17H19ClN2O/c18-12-17(21)20-10-8-19(9-11-20)13-15-6-3-5-14-4-1-2-7-16(14)15/h1-7H,8-13H2
• InChIKey: OXJKQVHSPFERIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone
• Synonyms: 1-(chloroacetyl)-4-(1-naphthylmethyl)piperazine

Database IDs

• MDL Number: MFCD08444131
• PubChem SID: 164307488
• PubChem CID: 9327085

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0177412
• LogD (pH = 7.4): 2.3733633
• Log P: 2.5154772
• Molar Refractivity: 86.1254 cm^3
• Polarizability: 34.554 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.257

Product Information

• Purity: 95%