1-methanesulfonyl-3-[4-(methylsulfanyl)benzoyl]piperidine

• ChemBase ID: 320915
• Molecular Formular: C14H19NO3S2
• Molecular Mass: 313.43556
• Monoisotopic Mass: 313.08063547
• SMILES: S(=O)(=O)(N1CC(C(=O)c2ccc(SC)cc2)CCC1)C
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C14H19NO3S2/c1-19-13-7-5-11(6-8-13)14(16)12-4-3-9-15(10-12)20(2,17)18/h5-8,12H,3-4,9-10H2,1-2H3
• InChIKey: BOIBMPNJJJBEKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonyl-3-[4-(methylsulfanyl)benzoyl]piperidine
• IUPAC Traditional name: 1-methanesulfonyl-3-[4-(methylsulfanyl)benzoyl]piperidine
• Synonyms: [1-(methylsulfonyl)-3-piperidinyl][4-(methylthio)phenyl]methanone

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 16.245466
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5235769
• LogD (pH = 7.4): 1.5235769
• Log P: 1.5235769
• Molar Refractivity: 82.6642 cm^3
• Polarizability: 32.751556 Å^3
• Polar Surface Area: 54.45 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 0
• Log P: 2.44
• LOG S: -2.82
• Polar Surface Area: 54.45 Å^2