1-{4-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-4-oxobutyl}piperidin-2-one

• ChemBase ID: 319337
• Molecular Formular: C21H26F2N2O3
• Molecular Mass: 392.4395464
• Monoisotopic Mass: 392.19114914
• SMILES: c1(C(=O)C2CN(C(=O)CCCN3C(=O)CCCC3)CCC2)c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)C(=O)C1CCCN(C1)C(=O)CCCN1CCCCC1=O)F
• InChI: InChI=1S/C21H26F2N2O3/c22-16-8-9-18(23)17(13-16)21(28)15-5-3-12-25(14-15)20(27)7-4-11-24-10-2-1-6-19(24)26/h8-9,13,15H,1-7,10-12,14H2
• InChIKey: PHJRHRBFJTZKCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-4-oxobutyl}piperidin-2-one
• IUPAC Traditional name: 1-{4-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-4-oxobutyl}piperidin-2-one
• Synonyms: 1-{4-[3-(2,5-difluorobenzoyl)-1-piperidinyl]-4-oxobutyl}-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3296795
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.001363
• LogD (pH = 7.4): 2.0013633
• Log P: 2.0013633
• Molar Refractivity: 101.388 cm^3
• Polarizability: 38.39222 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.22
• LOG S: -2.86
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 6