2-(3,5-dimethylpiperidin-1-yl)cyclohexan-1-one

• ChemBase ID: 235868
• Molecular Formular: C13H23NO
• Molecular Mass: 209.32782
• Monoisotopic Mass: 209.17796436
• SMILES: N1(C2C(=O)CCCC2)CC(CC(C1)C)C
• Canonical SMILES: CC1CC(C)CN(C1)C1CCCCC1=O
• InChI: InChI=1S/C13H23NO/c1-10-7-11(2)9-14(8-10)12-5-3-4-6-13(12)15/h10-12H,3-9H2,1-2H3
• InChIKey: NMIWPAMXCIMFPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethylpiperidin-1-yl)cyclohexan-1-one
• IUPAC Traditional name: 2-(3,5-dimethylpiperidin-1-yl)cyclohexan-1-one
• Synonyms: 2-(3,5-dimethylpiperidin-1-yl)cyclohexan-1-one

Database IDs

• MDL Number: MFCD12059115
• PubChem SID: 164291778
• PubChem CID: 43794282

CALCULATED PROPERTIES

• Acid pKa: 19.174831
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.30934587
• LogD (pH = 7.4): 1.2699808
• Log P: 2.9061866
• Molar Refractivity: 62.5516 cm^3
• Polarizability: 24.820526 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.048

Product Information

• Purity: 95%