4-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-4-oxobutanamide

• ChemBase ID: 548147
• Molecular Formular: C22H23FN2O3
• Molecular Mass: 382.4280232
• Monoisotopic Mass: 382.16927083
• SMILES: N1(C(=O)CCC(=O)N)CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1
• Canonical SMILES: NC(=O)CCC(=O)N1CCCC(C1)C(=O)c1ccc(c(c1)F)c1ccccc1
• InChI: InChI=1S/C22H23FN2O3/c23-19-13-16(8-9-18(19)15-5-2-1-3-6-15)22(28)17-7-4-12-25(14-17)21(27)11-10-20(24)26/h1-3,5-6,8-9,13,17H,4,7,10-12,14H2,(H2,24,26)
• InChIKey: QNJIMVOUEOAXKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-4-oxobutanamide
• IUPAC Traditional name: 4-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-4-oxobutanamide
• Synonyms: 4-{3-[(2-fluoro-4-biphenylyl)carbonyl]-1-piperidinyl}-4-oxobutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.685214
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2081683
• LogD (pH = 7.4): 2.2081685
• Log P: 2.2081685
• Molar Refractivity: 104.3724 cm^3
• Polarizability: 41.083023 Å^3
• Polar Surface Area: 80.47 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: 3.07
• LOG S: -3.38
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 6