3-(3-chlorobenzoyl)-1-methanesulfonylpiperidine

• ChemBase ID: 637340
• Molecular Formular: C13H16ClNO3S
• Molecular Mass: 301.78904
• Monoisotopic Mass: 301.05394206
• SMILES: S(=O)(=O)(N1CC(C(=O)c2cc(Cl)ccc2)CCC1)C
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C13H16ClNO3S/c1-19(17,18)15-7-3-5-11(9-15)13(16)10-4-2-6-12(14)8-10/h2,4,6,8,11H,3,5,7,9H2,1H3
• InChIKey: ZILFMUPJOFUVOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorobenzoyl)-1-methanesulfonylpiperidine
• IUPAC Traditional name: 3-(3-chlorobenzoyl)-1-methanesulfonylpiperidine
• Synonyms: (3-chlorophenyl)[1-(methylsulfonyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.094606
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4994044
• LogD (pH = 7.4): 1.4994044
• Log P: 1.4994044
• Molar Refractivity: 74.7101 cm^3
• Polarizability: 29.778357 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.57
• LOG S: -2.59
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2