2-(piperidin-4-yloxy)-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase ID: 297645
• Molecular Formular: C11H20N2O2
• Molecular Mass: 212.2887
• Monoisotopic Mass: 212.15247789
• SMILES: C1CCN(C1)C(=O)COC1CCNCC1
• Canonical SMILES: O=C(N1CCCC1)COC1CCNCC1
• InChI: InChI=1S/C11H20N2O2/c14-11(13-7-1-2-8-13)9-15-10-3-5-12-6-4-10/h10,12H,1-9H2
• InChIKey: TZJOTOFHDQDADH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-4-yloxy)-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(piperidin-4-yloxy)-1-(pyrrolidin-1-yl)ethanone
• Synonyms: 4-(2-Oxo-2-pyrrolidin-1-ylethoxy)piperidine; 1-(4-Piperidinyloxy)acetylpyrrolidine; 1-(4-哌啶氧基)乙酰吡咯烷

Database IDs

• CAS Number: 902836-88-8
• MDL Number: MFCD08061028
• PubChem SID: 180683176
• PubChem CID: 24208839

CALCULATED PROPERTIES

• Acid pKa: 19.810797
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.9274359
• LogD (pH = 7.4): -3.239011
• Log P: -0.70750207
• Molar Refractivity: 58.4101 cm^3
• Polarizability: 22.96912 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-65°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%