2-(4-aminophenoxy)-1-(piperidin-1-yl)ethan-1-one

• ChemBase ID: 19007
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: N1(C(=O)COc2ccc(N)cc2)CCCCC1
• Canonical SMILES: O=C(N1CCCCC1)COc1ccc(cc1)N
• InChI: InChI=1S/C13H18N2O2/c14-11-4-6-12(7-5-11)17-10-13(16)15-8-2-1-3-9-15/h4-7H,1-3,8-10,14H2
• InChIKey: LBCGJRYQWQTFIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminophenoxy)-1-(piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(4-aminophenoxy)-1-(piperidin-1-yl)ethanone
• Synonyms: 2-(4-Amino-phenoxy)-1-piperidin-1-yl-ethanone

Database IDs

• MDL Number: MFCD06662317
• PubChem SID: 160982314
• PubChem CID: 9430030

CALCULATED PROPERTIES

• Acid pKa: 16.586706
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8547529
• LogD (pH = 7.4): 0.95398176
• Log P: 0.95540756
• Molar Refractivity: 67.0638 cm^3
• Polarizability: 25.5154 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false