N-(4-fluoro-2-methylphenyl)-3-{1-[2-(furan-2-yl)-2-oxoacetyl]piperidin-3-yl}propanamide

• ChemBase ID: 590144
• Molecular Formular: C21H23FN2O4
• Molecular Mass: 386.4167232
• Monoisotopic Mass: 386.16418545
• SMILES: C(=O)(C(=O)N1CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1)c1occc1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)C(=O)C(=O)c1ccco1
• InChI: InChI=1S/C21H23FN2O4/c1-14-12-16(22)7-8-17(14)23-19(25)9-6-15-4-2-10-24(13-15)21(27)20(26)18-5-3-11-28-18/h3,5,7-8,11-12,15H,2,4,6,9-10,13H2,1H3,(H,23,25)
• InChIKey: CPTIWJCKJXWAJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluoro-2-methylphenyl)-3-{1-[2-(furan-2-yl)-2-oxoacetyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-(4-fluoro-2-methylphenyl)-3-{1-[2-(furan-2-yl)-2-oxoacetyl]piperidin-3-yl}propanamide
• Synonyms: N-(4-fluoro-2-methylphenyl)-3-{1-[2-furyl(oxo)acetyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6285515
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0658033
• LogD (pH = 7.4): 3.0658033
• Log P: 3.0658033
• Molar Refractivity: 103.2781 cm^3
• Polarizability: 38.43403 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.03
• LOG S: -5.12
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 6