3-(3-fluoro-4-phenylbenzoyl)-1-(propane-2-sulfonyl)piperidine

• ChemBase ID: 476479
• Molecular Formular: C21H24FNO3S
• Molecular Mass: 389.4835632
• Monoisotopic Mass: 389.14609285
• SMILES: S(=O)(=O)(N1CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1)C(C)C
• Canonical SMILES: O=C(c1ccc(c(c1)F)c1ccccc1)C1CCCN(C1)S(=O)(=O)C(C)C
• InChI: InChI=1S/C21H24FNO3S/c1-15(2)27(25,26)23-12-6-9-18(14-23)21(24)17-10-11-19(20(22)13-17)16-7-4-3-5-8-16/h3-5,7-8,10-11,13,15,18H,6,9,12,14H2,1-2H3
• InChIKey: XJBVHVRPUISTLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluoro-4-phenylbenzoyl)-1-(propane-2-sulfonyl)piperidine
• IUPAC Traditional name: 3-(3-fluoro-4-phenylbenzoyl)-1-(propane-2-sulfonyl)piperidine
• Synonyms: (2-fluoro-4-biphenylyl)[1-(isopropylsulfonyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.072435
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7630484
• LogD (pH = 7.4): 3.7630484
• Log P: 3.7630484
• Molar Refractivity: 104.6729 cm^3
• Polarizability: 42.131462 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.72
• LOG S: -4.92
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 3