3-(3-chlorobenzoyl)-1-(4-methanesulfonylbenzenesulfonyl)piperidine

• ChemBase ID: 642050
• Molecular Formular: C19H20ClNO5S2
• Molecular Mass: 441.9488
• Monoisotopic Mass: 441.04714243
• SMILES: S(=O)(=O)(N1CC(C(=O)c2cc(Cl)ccc2)CCC1)c1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCCN(C1)S(=O)(=O)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C19H20ClNO5S2/c1-27(23,24)17-7-9-18(10-8-17)28(25,26)21-11-3-5-15(13-21)19(22)14-4-2-6-16(20)12-14/h2,4,6-10,12,15H,3,5,11,13H2,1H3
• InChIKey: RXAVXRVGCSHRKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorobenzoyl)-1-(4-methanesulfonylbenzenesulfonyl)piperidine
• IUPAC Traditional name: 3-(3-chlorobenzoyl)-1-(4-methanesulfonylbenzenesulfonyl)piperidine
• Synonyms: (3-chlorophenyl)(1-{[4-(methylsulfonyl)phenyl]sulfonyl}-3-piperidinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.089766
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4542391
• LogD (pH = 7.4): 2.4542391
• Log P: 2.4542391
• Molar Refractivity: 108.8627 cm^3
• Polarizability: 43.49405 Å^3
• Polar Surface Area: 88.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.89
• LOG S: -3.27
• Polar Surface Area: 88.59 Å^2
• Rotatable Bonds: 3