1-(ethanesulfonyl)-3-(3-fluoro-4-phenylbenzoyl)piperidine

• ChemBase ID: 519873
• Molecular Formular: C20H22FNO3S
• Molecular Mass: 375.4569832
• Monoisotopic Mass: 375.13044279
• SMILES: S(=O)(=O)(N1CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1)CC
• Canonical SMILES: CCS(=O)(=O)N1CCCC(C1)C(=O)c1ccc(c(c1)F)c1ccccc1
• InChI: InChI=1S/C20H22FNO3S/c1-2-26(24,25)22-12-6-9-17(14-22)20(23)16-10-11-18(19(21)13-16)15-7-4-3-5-8-15/h3-5,7-8,10-11,13,17H,2,6,9,12,14H2,1H3
• InChIKey: RYERUMBYPAOFAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.072563
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1942842
• LogD (pH = 7.4): 3.1942842
• Log P: 3.1942842
• Molar Refractivity: 100.1303 cm^3
• Polarizability: 40.29107 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: 4.42
• LOG S: -4.66
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 3