1-[4-(aminomethyl)benzoyl]piperidin-4-one

• ChemBase ID: 279583
• Molecular Formular: C13H16N2O2
• Molecular Mass: 232.27834
• Monoisotopic Mass: 232.12117776
• SMILES: C(=O)(N1CCC(=O)CC1)c1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)C(=O)N1CCC(=O)CC1
• InChI: InChI=1S/C13H16N2O2/c14-9-10-1-3-11(4-2-10)13(17)15-7-5-12(16)6-8-15/h1-4H,5-9,14H2
• InChIKey: ISFDNDBONIXFOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(aminomethyl)benzoyl]piperidin-4-one
• IUPAC Traditional name: 1-[4-(aminomethyl)benzoyl]piperidin-4-one
• Synonyms: 1-[4-(aminomethyl)benzoyl]piperidin-4-one

Database IDs

• MDL Number: MFCD08444576
• PubChem SID: 164335493
• PubChem CID: 16228058

CALCULATED PROPERTIES

• Acid pKa: 18.678019
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5948515
• LogD (pH = 7.4): -1.563485
• Log P: 0.37997
• Molar Refractivity: 65.8786 cm^3
• Polarizability: 25.07564 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.339

Product Information

• Purity: 95%