N-[2-(2,4-difluorophenyl)-1-[1-(2-acetamido-3-methylbutanoyl)piperidin-4-yl]ethyl]-N-methylpropanamide

• ChemBase ID: 383055
• Molecular Formular: C24H35F2N3O3
• Molecular Mass: 451.5498064
• Monoisotopic Mass: 451.26464844
• SMILES: C(=O)(N1CCC(C(N(C(=O)CC)C)Cc2c(cc(cc2)F)F)CC1)C(NC(=O)C)C(C)C
• Canonical SMILES: CCC(=O)N(C(C1CCN(CC1)C(=O)C(C(C)C)NC(=O)C)Cc1ccc(cc1F)F)C
• InChI: InChI=1S/C24H35F2N3O3/c1-6-22(31)28(5)21(13-18-7-8-19(25)14-20(18)26)17-9-11-29(12-10-17)24(32)23(15(2)3)27-16(4)30/h7-8,14-15,17,21,23H,6,9-13H2,1-5H3,(H,27,30)
• InChIKey: HISWUBSFYAJOGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,4-difluorophenyl)-1-[1-(2-acetamido-3-methylbutanoyl)piperidin-4-yl]ethyl]-N-methylpropanamide
• IUPAC Traditional name: N-[2-(2,4-difluorophenyl)-1-[1-(2-acetamido-3-methylbutanoyl)piperidin-4-yl]ethyl]-N-methylpropanamide
• Synonyms: N-[1-[1-(N-acetylvalyl)-4-piperidinyl]-2-(2,4-difluorophenyl)ethyl]-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.624489
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.541182
• LogD (pH = 7.4): 2.5411801
• Log P: 2.5411823
• Molar Refractivity: 119.1901 cm^3
• Polarizability: 45.763775 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.12
• LOG S: -3.3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 6