1-{2-[3-(3-fluoro-4-phenylbenzoyl)piperidine-1-carbonyl]phenyl}ethan-1-one

• ChemBase ID: 844693
• Molecular Formular: C27H24FNO3
• Molecular Mass: 429.4827632
• Monoisotopic Mass: 429.17402185
• SMILES: C(=O)(N1CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1)c1c(C(=O)C)cccc1
• Canonical SMILES: O=C(c1ccc(c(c1)F)c1ccccc1)C1CCCN(C1)C(=O)c1ccccc1C(=O)C
• InChI: InChI=1S/C27H24FNO3/c1-18(30)22-11-5-6-12-24(22)27(32)29-15-7-10-21(17-29)26(31)20-13-14-23(25(28)16-20)19-8-3-2-4-9-19/h2-6,8-9,11-14,16,21H,7,10,15,17H2,1H3
• InChIKey: RNSDNIGSVWNZGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-(3-fluoro-4-phenylbenzoyl)piperidine-1-carbonyl]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{2-[3-(3-fluoro-4-phenylbenzoyl)piperidine-1-carbonyl]phenyl}ethanone
• Synonyms: 1-[2-({3-[(2-fluoro-4-biphenylyl)carbonyl]-1-piperidinyl}carbonyl)phenyl]ethanone

CALCULATED PROPERTIES

JChem

• H Donor: 0
• LogD (pH = 5.5): 4.6020703
• LogD (pH = 7.4): 4.6020703
• Log P: 4.6020703
• Molar Refractivity: 122.7302 cm^3
• Polarizability: 47.462715 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.406946
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 0
• Log P: 4.78
• LOG S: -5.9
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3