2-(4-{[3-(methylsulfanyl)phenyl]methyl}morpholin-3-yl)-N-[2-(pyridin-4-yl)ethyl]acetamide

• ChemBase ID: 326704
• Molecular Formular: C21H27N3O2S
• Molecular Mass: 385.52298
• Monoisotopic Mass: 385.18239812
• SMILES: N1(C(CC(=O)NCCc2ccncc2)COCC1)Cc1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)CN1CCOCC1CC(=O)NCCc1ccncc1
• InChI: InChI=1S/C21H27N3O2S/c1-27-20-4-2-3-18(13-20)15-24-11-12-26-16-19(24)14-21(25)23-10-7-17-5-8-22-9-6-17/h2-6,8-9,13,19H,7,10-12,14-16H2,1H3,(H,23,25)
• InChIKey: RORCFNKTPUBBMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[3-(methylsulfanyl)phenyl]methyl}morpholin-3-yl)-N-[2-(pyridin-4-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(4-{[3-(methylsulfanyl)phenyl]methyl}morpholin-3-yl)-N-[2-(pyridin-4-yl)ethyl]acetamide
• Synonyms: 2-{4-[3-(methylthio)benzyl]-3-morpholinyl}-N-[2-(4-pyridinyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 0.8845117
• LogD (pH = 7.4): 2.2139785
• Log P: 2.3113177
• Molar Refractivity: 110.8179 cm^3
• Polarizability: 43.17675 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.427103
• H Acceptors: 4
• H Donor: 1

供应商提供(Chembridge)

• Log P: 1.32
• LOG S: -1.84
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 1