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

• ChemBase ID: 14387
• Molecular Formular: C12H23ClN2O
• Molecular Mass: 246.77682
• Monoisotopic Mass: 246.14989105
• SMILES: N1(C(=O)CCC2CCCC2)CCNCC1.Cl
• Canonical SMILES: O=C(N1CCNCC1)CCC1CCCC1.Cl
• InChI: InChI=1S/C12H22N2O.ClH/c15-12(14-9-7-13-8-10-14)6-5-11-3-1-2-4-11;/h11,13H,1-10H2;1H
• InChIKey: MYOLHVPKLYCCOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06800494
• PubChem SID: 160977694
• PubChem CID: 45074876

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0916562
• LogD (pH = 7.4): 0.6223977
• Log P: 1.1832391
• Molar Refractivity: 60.792 cm^3
• Polarizability: 24.10781 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false