2-(methylsulfanyl)-3-{3-[4-(methylsulfanyl)benzoyl]piperidine-1-carbonyl}pyridine

• ChemBase ID: 495767
• Molecular Formular: C20H22N2O2S2
• Molecular Mass: 386.53088
• Monoisotopic Mass: 386.11226995
• SMILES: C(=O)(N1CC(C(=O)c2ccc(SC)cc2)CCC1)c1c(nccc1)SC
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)C(=O)c1cccnc1SC
• InChI: InChI=1S/C20H22N2O2S2/c1-25-16-9-7-14(8-10-16)18(23)15-5-4-12-22(13-15)20(24)17-6-3-11-21-19(17)26-2/h3,6-11,15H,4-5,12-13H2,1-2H3
• InChIKey: KMOMXAJFPXSNMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-3-{3-[4-(methylsulfanyl)benzoyl]piperidine-1-carbonyl}pyridine
• IUPAC Traditional name: 2-(methylsulfanyl)-3-{3-[4-(methylsulfanyl)benzoyl]piperidine-1-carbonyl}pyridine
• Synonyms: [4-(methylthio)phenyl](1-{[2-(methylthio)-3-pyridinyl]carbonyl}-3-piperidinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.390934
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.887439
• LogD (pH = 7.4): 3.8877113
• Log P: 3.8877149
• Molar Refractivity: 110.6492 cm^3
• Polarizability: 42.019238 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.67
• LOG S: -4.86
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 3