3-(3-chlorobenzoyl)-1-(3,4-difluorobenzenesulfonyl)piperidine

• ChemBase ID: 718160
• Molecular Formular: C18H16ClF2NO3S
• Molecular Mass: 399.8393464
• Monoisotopic Mass: 399.0507485
• SMILES: S(=O)(=O)(N1CC(C(=O)c2cc(Cl)ccc2)CCC1)c1cc(c(cc1)F)F
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCCN(C1)S(=O)(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C18H16ClF2NO3S/c19-14-5-1-3-12(9-14)18(23)13-4-2-8-22(11-13)26(24,25)15-6-7-16(20)17(21)10-15/h1,3,5-7,9-10,13H,2,4,8,11H2
• InChIKey: ZRLIEJWOVRFKET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorobenzoyl)-1-(3,4-difluorobenzenesulfonyl)piperidine
• IUPAC Traditional name: 3-(3-chlorobenzoyl)-1-(3,4-difluorobenzenesulfonyl)piperidine
• Synonyms: (3-chlorophenyl){1-[(3,4-difluorophenyl)sulfonyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 16.089886
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8993344
• LogD (pH = 7.4): 3.8993344
• Log P: 3.8993344
• Molar Refractivity: 95.2919 cm^3
• Polarizability: 36.923653 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 3

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.52
• LOG S: -4.82
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 3