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

• ChemBase ID: 255162
• Molecular Formular: C12H22N2O
• Molecular Mass: 210.31588
• Monoisotopic Mass: 210.17321333
• SMILES: N1(C(=O)CCC2CCCC2)CCNCC1
• Canonical SMILES: O=C(N1CCNCC1)CCC1CCCC1
• InChI: InChI=1S/C12H22N2O/c15-12(14-9-7-13-8-10-14)6-5-11-3-1-2-4-11/h11,13H,1-10H2
• InChIKey: PUCYMVZANVWWKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01829299
• PubChem SID: 164311072
• PubChem CID: 767567

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

Physical Property

• Hydrophobicity(logP): 1.793

Product Information

• Purity: 95%