3-[1-(2-acetylbenzoyl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide

• ChemBase ID: 444829
• Molecular Formular: C24H27FN2O3
• Molecular Mass: 410.4811832
• Monoisotopic Mass: 410.20057095
• SMILES: C(=O)(N1CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1)c1c(C(=O)C)cccc1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)C(=O)c1ccccc1C(=O)C
• InChI: InChI=1S/C24H27FN2O3/c1-16-14-19(25)10-11-22(16)26-23(29)12-9-18-6-5-13-27(15-18)24(30)21-8-4-3-7-20(21)17(2)28/h3-4,7-8,10-11,14,18H,5-6,9,12-13,15H2,1-2H3,(H,26,29)
• InChIKey: PRAWAIDARWXAMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2-acetylbenzoyl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide
• IUPAC Traditional name: 3-[1-(2-acetylbenzoyl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide
• Synonyms: 3-[1-(2-acetylbenzoyl)-3-piperidinyl]-N-(4-fluoro-2-methylphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.571336
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7035453
• LogD (pH = 7.4): 3.7035456
• Log P: 3.7035456
• Molar Refractivity: 116.3485 cm^3
• Polarizability: 43.125607 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.75
• LOG S: -6.9
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 6