3-[2-(methylsulfanyl)benzoyl]-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidine

• ChemBase ID: 474470
• Molecular Formular: C22H25NO2S2
• Molecular Mass: 399.5694
• Monoisotopic Mass: 399.13267105
• SMILES: c1(C(=O)N2CC(C(=O)c3c(SC)cccc3)CCC2)scc2c1CCCC2
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)C(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C22H25NO2S2/c1-26-19-11-5-4-10-18(19)20(24)15-8-6-12-23(13-15)22(25)21-17-9-3-2-7-16(17)14-27-21/h4-5,10-11,14-15H,2-3,6-9,12-13H2,1H3
• InChIKey: GWPSIWGAJCURGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(methylsulfanyl)benzoyl]-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidine
• IUPAC Traditional name: 3-[2-(methylsulfanyl)benzoyl]-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidine
• Synonyms: [2-(methylthio)phenyl][1-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.085205
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.247848
• LogD (pH = 7.4): 5.247848
• Log P: 5.247848
• Molar Refractivity: 114.1058 cm^3
• Polarizability: 43.153023 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.97
• LOG S: -5.46
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3