3-[3-(3-fluoro-4-phenylbenzoyl)piperidine-1-carbonyl]pyridine

• ChemBase ID: 512052
• Molecular Formular: C24H21FN2O2
• Molecular Mass: 388.4341432
• Monoisotopic Mass: 388.15870614
• SMILES: N1(C(=O)c2cnccc2)CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1
• Canonical SMILES: O=C(c1ccc(c(c1)F)c1ccccc1)C1CCCN(C1)C(=O)c1cccnc1
• InChI: InChI=1S/C24H21FN2O2/c25-22-14-18(10-11-21(22)17-6-2-1-3-7-17)23(28)20-9-5-13-27(16-20)24(29)19-8-4-12-26-15-19/h1-4,6-8,10-12,14-15,20H,5,9,13,16H2
• InChIKey: KAKMBGFNPMHURL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(3-fluoro-4-phenylbenzoyl)piperidine-1-carbonyl]pyridine
• IUPAC Traditional name: 3-[3-(3-fluoro-4-phenylbenzoyl)piperidine-1-carbonyl]pyridine
• Synonyms: (2-fluoro-4-biphenylyl)[1-(3-pyridinylcarbonyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.218166
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.821807
• LogD (pH = 7.4): 3.8266876
• Log P: 3.8267503
• Molar Refractivity: 110.1705 cm^3
• Polarizability: 42.829082 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.96
• LOG S: -5.24
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 4