1-[4-(2-chloroacetyl)piperazin-1-yl]cyclohexane-1-carbonitrile

• ChemBase ID: 252823
• Molecular Formular: C13H20ClN3O
• Molecular Mass: 269.7704
• Monoisotopic Mass: 269.12948996
• SMILES: N1(C(=O)CCl)CCN(C2(C#N)CCCCC2)CC1
• Canonical SMILES: ClCC(=O)N1CCN(CC1)C1(CCCCC1)C#N
• InChI: InChI=1S/C13H20ClN3O/c14-10-12(18)16-6-8-17(9-7-16)13(11-15)4-2-1-3-5-13/h1-10H2
• InChIKey: UDBIVPDFKGBOCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-chloroacetyl)piperazin-1-yl]cyclohexane-1-carbonitrile
• IUPAC Traditional name: 1-[4-(2-chloroacetyl)piperazin-1-yl]cyclohexane-1-carbonitrile
• Synonyms: 1-[4-(chloroacetyl)piperazin-1-yl]cyclohexanecarbonitrile

Database IDs

• MDL Number: MFCD08691165
• PubChem SID: 164308733
• PubChem CID: 16227448

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.352549
• LogD (pH = 7.4): 1.3647196
• Log P: 1.3648771
• Molar Refractivity: 71.1805 cm^3
• Polarizability: 27.648563 Å^3
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 1.631

Product Information

• Purity: 95%