1-(1-methylpiperidin-4-yl)piperidin-4-one

• ChemBase ID: 234962
• Molecular Formular: C11H20N2O
• Molecular Mass: 196.2893
• Monoisotopic Mass: 196.15756327
• SMILES: N1(C2CCN(CC2)C)CCC(=O)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC(=O)CC1
• InChI: InChI=1S/C11H20N2O/c1-12-6-2-10(3-7-12)13-8-4-11(14)5-9-13/h10H,2-9H2,1H3
• InChIKey: ZVOXFJQPAJRFJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methylpiperidin-4-yl)piperidin-4-one
• IUPAC Traditional name: 1-(1-methylpiperidin-4-yl)piperidin-4-one
• Synonyms: 1-(1-methylpiperidin-4-yl)piperidin-4-one

Database IDs

• MDL Number: MFCD12167323
• PubChem SID: 164290872
• PubChem CID: 43373529

CALCULATED PROPERTIES

• Acid pKa: 17.799397
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.118131
• LogD (pH = 7.4): -0.92719114
• Log P: 0.19993892
• Molar Refractivity: 57.9146 cm^3
• Polarizability: 22.658176 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.072

Product Information

• Purity: 95%