3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropanenitrile

• ChemBase ID: 232628
• Molecular Formular: C14H16ClN3O
• Molecular Mass: 277.74934
• Monoisotopic Mass: 277.09818983
• SMILES: N1(c2cc(ccc2C)Cl)CCN(C(=O)CC#N)CC1
• Canonical SMILES: N#CCC(=O)N1CCN(CC1)c1cc(Cl)ccc1C
• InChI: InChI=1S/C14H16ClN3O/c1-11-2-3-12(15)10-13(11)17-6-8-18(9-7-17)14(19)4-5-16/h2-3,10H,4,6-9H2,1H3
• InChIKey: VPDVTBKPRFUJLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropanenitrile
• IUPAC Traditional name: 3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropanenitrile
• Synonyms: 3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropanenitrile

Database IDs

• MDL Number: MFCD04618165
• PubChem SID: 164288538
• PubChem CID: 3611554

CALCULATED PROPERTIES

• Acid pKa: 8.433353
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2223601
• LogD (pH = 7.4): 2.1845202
• Log P: 2.222947
• Molar Refractivity: 75.9773 cm^3
• Polarizability: 28.331427 Å^3
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.451

Product Information

• Purity: 95%