2-amino-1-(4-benzylpiperidin-1-yl)ethan-1-one

• ChemBase ID: 272004
• Molecular Formular: C14H20N2O
• Molecular Mass: 232.3214
• Monoisotopic Mass: 232.15756327
• SMILES: N1(C(=O)CN)CCC(Cc2ccccc2)CC1
• Canonical SMILES: NCC(=O)N1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C14H20N2O/c15-11-14(17)16-8-6-13(7-9-16)10-12-4-2-1-3-5-12/h1-5,13H,6-11,15H2
• InChIKey: KUKWWLMXEXGEDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(4-benzylpiperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-amino-1-(4-benzylpiperidin-1-yl)ethanone
• Synonyms: 2-amino-1-(4-benzylpiperidin-1-yl)ethan-1-one

Database IDs

• MDL Number: MFCD01476084
• PubChem SID: 164327914
• PubChem CID: 11831311

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2792364
• LogD (pH = 7.4): 0.4048467
• Log P: 1.2086918
• Molar Refractivity: 69.0056 cm^3
• Polarizability: 26.997072 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.676

Product Information

• Purity: 95%