1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]pentane-1,4-dione

• ChemBase ID: 342015
• Molecular Formular: C23H24FNO3
• Molecular Mass: 381.4399632
• Monoisotopic Mass: 381.17402185
• SMILES: N1(C(=O)CCC(=O)C)CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1
• Canonical SMILES: CC(=O)CCC(=O)N1CCCC(C1)C(=O)c1ccc(c(c1)F)c1ccccc1
• InChI: InChI=1S/C23H24FNO3/c1-16(26)9-12-22(27)25-13-5-8-19(15-25)23(28)18-10-11-20(21(24)14-18)17-6-3-2-4-7-17/h2-4,6-7,10-11,14,19H,5,8-9,12-13,15H2,1H3
• InChIKey: MSVCVTCMYSQICA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]pentane-1,4-dione
• IUPAC Traditional name: 1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]pentane-1,4-dione
• Synonyms: 5-{3-[(2-fluoro-4-biphenylyl)carbonyl]-1-piperidinyl}-5-oxo-2-pentanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.221012
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3447363
• LogD (pH = 7.4): 3.3447366
• Log P: 3.3447366
• Molar Refractivity: 106.1013 cm^3
• Polarizability: 41.785923 Å^3
• Polar Surface Area: 54.45 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: 3.94
• LOG S: -4.4
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 6