N-[4-fluoro-3-(2-methylpropanamido)phenyl]-2-(2-methoxyethyl)piperidine-1-carboxamide

• ChemBase ID: 783620
• Molecular Formular: C19H28FN3O3
• Molecular Mass: 365.4423232
• Monoisotopic Mass: 365.21146999
• SMILES: C(=O)(N1C(CCOC)CCCC1)Nc1cc(NC(=O)C(C)C)c(cc1)F
• Canonical SMILES: COCCC1CCCCN1C(=O)Nc1ccc(c(c1)NC(=O)C(C)C)F
• InChI: InChI=1S/C19H28FN3O3/c1-13(2)18(24)22-17-12-14(7-8-16(17)20)21-19(25)23-10-5-4-6-15(23)9-11-26-3/h7-8,12-13,15H,4-6,9-11H2,1-3H3,(H,21,25)(H,22,24)
• InChIKey: IHGCSBXXMUXBAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-fluoro-3-(2-methylpropanamido)phenyl]-2-(2-methoxyethyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-[4-fluoro-3-(2-methylpropanamido)phenyl]-2-(2-methoxyethyl)piperidine-1-carboxamide
• Synonyms: N-[4-fluoro-3-(isobutyrylamino)phenyl]-2-(2-methoxyethyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.744725
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8718145
• LogD (pH = 7.4): 2.871796
• Log P: 2.8718147
• Molar Refractivity: 101.393 cm^3
• Polarizability: 37.466896 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.08
• LOG S: -3.64
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6