1-[4-(piperidin-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 34559
• Molecular Formular: C12H22N2O
• Molecular Mass: 210.31588
• Monoisotopic Mass: 210.17321333
• SMILES: N1(CCC(C2CCNCC2)CC1)C(=O)C
• Canonical SMILES: CC(=O)N1CCC(CC1)C1CCNCC1
• InChI: InChI=1S/C12H22N2O/c1-10(15)14-8-4-12(5-9-14)11-2-6-13-7-3-11/h11-13H,2-9H2,1H3
• InChIKey: HLJPYZSQIJPJIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(piperidin-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(piperidin-4-yl)piperidin-1-yl]ethanone
• Synonyms: 1-Acetyl-4,4'-bipiperidine

Database IDs

• MDL Number: MFCD06740337
• PubChem SID: 160997866
• PubChem CID: 4778254

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.0854766
• LogD (pH = 7.4): -2.6286266
• Log P: 0.14609255
• Molar Refractivity: 61.3297 cm^3
• Polarizability: 24.10781 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false