N-(3-amino-4-fluorophenyl)-2-(2-methylpiperidin-1-yl)acetamide

• ChemBase ID: 258177
• Molecular Formular: C14H20FN3O
• Molecular Mass: 265.3265032
• Monoisotopic Mass: 265.1590405
• SMILES: N1(CC(=O)Nc2cc(c(cc2)F)N)C(C)CCCC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)N)F)CN1CCCCC1C
• InChI: InChI=1S/C14H20FN3O/c1-10-4-2-3-7-18(10)9-14(19)17-11-5-6-12(15)13(16)8-11/h5-6,8,10H,2-4,7,9,16H2,1H3,(H,17,19)
• InChIKey: WJOFFAXGZDVGDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-fluorophenyl)-2-(2-methylpiperidin-1-yl)acetamide
• IUPAC Traditional name: N-(3-amino-4-fluorophenyl)-2-(2-methylpiperidin-1-yl)acetamide
• Synonyms: N-(3-amino-4-fluorophenyl)-2-(2-methylpiperidin-1-yl)acetamide

Database IDs

• MDL Number: MFCD09051294
• PubChem SID: 164314087
• PubChem CID: 16778803

CALCULATED PROPERTIES

• Acid pKa: 13.642555
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.33391368
• LogD (pH = 7.4): 1.314044
• Log P: 1.6831719
• Molar Refractivity: 75.8276 cm^3
• Polarizability: 27.863575 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.029

Product Information

• Purity: 95%