3-methyl-1-(piperidin-3-yl)butan-1-one

• ChemBase ID: 306871
• Molecular Formular: C10H19NO
• Molecular Mass: 169.26396
• Monoisotopic Mass: 169.14666423
• SMILES: C(=O)(C1CNCCC1)CC(C)C
• Canonical SMILES: CC(CC(=O)C1CCCNC1)C
• InChI: InChI=1S/C10H19NO/c1-8(2)6-10(12)9-4-3-5-11-7-9/h8-9,11H,3-7H2,1-2H3
• InChIKey: JAHXSEWOKQSFCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(piperidin-3-yl)butan-1-one
• IUPAC Traditional name: 3-methyl-1-(piperidin-3-yl)butan-1-one
• Synonyms: 3-methyl-1-piperidin-3-ylbutan-1-one

Database IDs

• CAS Number: 959237-21-9
• MDL Number: MFCD09864250

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4055843
• LogD (pH = 7.4): -0.5228476
• Log P: 1.7978888
• Molar Refractivity: 50.2489 cm^3
• Polarizability: 20.021254 Å^3
• Polar Surface Area: 29.1 Å^2