3-cyclohexyl-1-(piperazin-1-yl)propan-1-one hydrochloride

• ChemBase ID: 261455
• Molecular Formular: C13H25ClN2O
• Molecular Mass: 260.8034
• Monoisotopic Mass: 260.16554111
• SMILES: N1(C(=O)CCC2CCCCC2)CCNCC1.Cl
• Canonical SMILES: O=C(N1CCNCC1)CCC1CCCCC1.Cl
• InChI: InChI=1S/C13H24N2O.ClH/c16-13(15-10-8-14-9-11-15)7-6-12-4-2-1-3-5-12;/h12,14H,1-11H2;1H
• InChIKey: GCXVOWOTXBJCCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclohexyl-1-(piperazin-1-yl)propan-1-one hydrochloride
• IUPAC Traditional name: 3-cyclohexyl-1-(piperazin-1-yl)propan-1-one hydrochloride
• Synonyms: 3-cyclohexyl-1-(piperazin-1-yl)propan-1-one hydrochloride

Database IDs

• MDL Number: MFCD12912887
• PubChem SID: 164317365
• PubChem CID: 45791800

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6470876
• LogD (pH = 7.4): 1.0669664
• Log P: 1.6278079
• Molar Refractivity: 65.393 cm^3
• Polarizability: 25.950315 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): 2.352

Product Information

• Purity: 95%