1-(2-chloro-4-fluorobenzenesulfonyl)-3-(2-methoxybenzoyl)piperidine

• ChemBase ID: 381125
• Molecular Formular: C19H19ClFNO4S
• Molecular Mass: 411.8748632
• Monoisotopic Mass: 411.07073499
• SMILES: S(=O)(=O)(c1c(cc(cc1)F)Cl)N1CC(C(=O)c2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1C(=O)C1CCCN(C1)S(=O)(=O)c1ccc(cc1Cl)F
• InChI: InChI=1S/C19H19ClFNO4S/c1-26-17-7-3-2-6-15(17)19(23)13-5-4-10-22(12-13)27(24,25)18-9-8-14(21)11-16(18)20/h2-3,6-9,11,13H,4-5,10,12H2,1H3
• InChIKey: SBOGOBLJGVJXGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-4-fluorobenzenesulfonyl)-3-(2-methoxybenzoyl)piperidine
• IUPAC Traditional name: 1-(2-chloro-4-fluorobenzenesulfonyl)-3-(2-methoxybenzoyl)piperidine
• Synonyms: {1-[(2-chloro-4-fluorophenyl)sulfonyl]-3-piperidinyl}(2-methoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.770742
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.598961
• LogD (pH = 7.4): 3.598961
• Log P: 3.598961
• Molar Refractivity: 101.5387 cm^3
• Polarizability: 39.749374 Å^3
• Polar Surface Area: 63.68 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: 4.29
• LOG S: -3.78
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 3