1-{4-[(3-methylbutyl)amino]piperidin-1-yl}ethan-1-one

• ChemBase ID: 35015
• Molecular Formular: C12H24N2O
• Molecular Mass: 212.33176
• Monoisotopic Mass: 212.1888634
• SMILES: N1(C(=O)C)CCC(CC1)NCCC(C)C
• Canonical SMILES: CC(CCNC1CCN(CC1)C(=O)C)C
• InChI: InChI=1S/C12H24N2O/c1-10(2)4-7-13-12-5-8-14(9-6-12)11(3)15/h10,12-13H,4-9H2,1-3H3
• InChIKey: PVPQEZCKPMDKCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(3-methylbutyl)amino]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(3-methylbutyl)amino]piperidin-1-yl}ethanone
• Synonyms: 1-Acetyl-N-(3-methylbutyl)piperidin-4-amine

Database IDs

• MDL Number: MFCD12027197
• PubChem SID: 160998322
• PubChem CID: 25219595

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.564741
• LogD (pH = 7.4): -2.2650611
• Log P: 0.6717401
• Molar Refractivity: 62.8379 cm^3
• Polarizability: 24.838331 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false