3-(3-chlorobenzoyl)-1-(propane-2-sulfonyl)piperidine

• ChemBase ID: 455538
• Molecular Formular: C15H20ClNO3S
• Molecular Mass: 329.8422
• Monoisotopic Mass: 329.08524219
• SMILES: S(=O)(=O)(N1CC(C(=O)c2cc(Cl)ccc2)CCC1)C(C)C
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCCN(C1)S(=O)(=O)C(C)C
• InChI: InChI=1S/C15H20ClNO3S/c1-11(2)21(19,20)17-8-4-6-13(10-17)15(18)12-5-3-7-14(16)9-12/h3,5,7,9,11,13H,4,6,8,10H2,1-2H3
• InChIKey: NWVKTWNVQFUHFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorobenzoyl)-1-(propane-2-sulfonyl)piperidine
• IUPAC Traditional name: 3-(3-chlorobenzoyl)-1-(propane-2-sulfonyl)piperidine
• Synonyms: (3-chlorophenyl)[1-(isopropylsulfonyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 0
• Log P: 3.41
• LOG S: -3.27

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 16.094349
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5771658
• LogD (pH = 7.4): 2.5771658
• Log P: 2.5771658
• Molar Refractivity: 84.1251 cm^3
• Polarizability: 33.441204 Å^3
• Polar Surface Area: 54.45 Å^2