1-cyclopropyl-2-(piperazin-1-yl)ethan-1-one

• ChemBase ID: 117681
• Molecular Formular: C9H16N2O
• Molecular Mass: 168.23614
• Monoisotopic Mass: 168.12626314
• SMILES: C1(C(=O)CN2CCNCC2)CC1
• Canonical SMILES: O=C(C1CC1)CN1CCNCC1
• InChI: InChI=1S/C9H16N2O/c12-9(8-1-2-8)7-11-5-3-10-4-6-11/h8,10H,1-7H2
• InChIKey: KNOLOEMYAQRUET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-2-(piperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-cyclopropyl-2-(piperazin-1-yl)ethanone
• Synonyms: 1-cyclopropyl-2-piperazin-1-ylethanone dihydrochloride

Database IDs

• PubChem SID: 162107188
• PubChem CID: 2758012

CALCULATED PROPERTIES

• Acid pKa: 18.619059
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.856466
• LogD (pH = 7.4): -1.4736873
• Log P: 0.24164616
• Molar Refractivity: 47.7784 cm^3
• Polarizability: 18.97357 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.544

Product Information

• Purity: 95+%
• Salt Data: 2 HCl