5,5-dimethyl-3-[(piperidin-4-ylmethyl)amino]cyclohex-2-en-1-one

• ChemBase ID: 14113
• Molecular Formular: C14H24N2O
• Molecular Mass: 236.35316
• Monoisotopic Mass: 236.1888634
• SMILES: C1(=CC(=O)CC(C1)(C)C)NCC1CCNCC1
• Canonical SMILES: O=C1C=C(NCC2CCNCC2)CC(C1)(C)C
• InChI: InChI=1S/C14H24N2O/c1-14(2)8-12(7-13(17)9-14)16-10-11-3-5-15-6-4-11/h7,11,15-16H,3-6,8-10H2,1-2H3
• InChIKey: GZAMZXZKUKFMAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dimethyl-3-[(piperidin-4-ylmethyl)amino]cyclohex-2-en-1-one
• IUPAC Traditional name: 5,5-dimethyl-3-[(piperidin-4-ylmethyl)amino]cyclohex-2-en-1-one
• Synonyms: 5,5-Dimethyl-3-[(piperidin-4-ylmethyl)amino]cyclohex-2-en-1-one

Database IDs

• MDL Number: MFCD00813259
• PubChem SID: 160977420
• PubChem CID: 557615

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.495392
• LogD (pH = 7.4): -1.566707
• Log P: 1.146088
• Molar Refractivity: 71.8172 cm^3
• Polarizability: 27.55402 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false