3-{[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]sulfonyl}pyridine

• ChemBase ID: 714060
• Molecular Formular: C23H21FN2O3S
• Molecular Mass: 424.4878432
• Monoisotopic Mass: 424.12569176
• SMILES: S(=O)(=O)(N1CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1)c1cnccc1
• Canonical SMILES: O=C(C1CCCN(C1)S(=O)(=O)c1cccnc1)c1ccc(c(c1)F)c1ccccc1
• InChI: InChI=1S/C23H21FN2O3S/c24-22-14-18(10-11-21(22)17-6-2-1-3-7-17)23(27)19-8-5-13-26(16-19)30(28,29)20-9-4-12-25-15-20/h1-4,6-7,9-12,14-15,19H,5,8,13,16H2
• InChIKey: FRYLLNCSQKGLSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]sulfonyl}pyridine
• IUPAC Traditional name: 3-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-ylsulfonyl]pyridine
• Synonyms: (2-fluoro-4-biphenylyl)[1-(3-pyridinylsulfonyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.067959
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.582126
• LogD (pH = 7.4): 3.5821404
• Log P: 3.5821407
• Molar Refractivity: 113.25 cm^3
• Polarizability: 45.26889 Å^3
• Polar Surface Area: 67.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.28
• LOG S: -4.82
• Polar Surface Area: 67.34 Å^2
• Rotatable Bonds: 4