2-{4-[2-(pyridin-4-yl)acetyl]morpholin-3-yl}-1-(thiomorpholin-4-yl)ethan-1-one

• ChemBase ID: 522313
• Molecular Formular: C17H23N3O3S
• Molecular Mass: 349.44782
• Monoisotopic Mass: 349.14601261
• SMILES: N1(C(=O)Cc2ccncc2)C(CC(=O)N2CCSCC2)COCC1
• Canonical SMILES: O=C(N1CCOCC1CC(=O)N1CCSCC1)Cc1ccncc1
• InChI: InChI=1S/C17H23N3O3S/c21-16(19-6-9-24-10-7-19)12-15-13-23-8-5-20(15)17(22)11-14-1-3-18-4-2-14/h1-4,15H,5-13H2
• InChIKey: KDJJHIRHKBMYJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(pyridin-4-yl)acetyl]morpholin-3-yl}-1-(thiomorpholin-4-yl)ethan-1-one
• IUPAC Traditional name: 2-{4-[2-(pyridin-4-yl)acetyl]morpholin-3-yl}-1-(thiomorpholin-4-yl)ethanone
• Synonyms: 3-[2-oxo-2-(4-thiomorpholinyl)ethyl]-4-(4-pyridinylacetyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.5217616
• LogD (pH = 7.4): -0.410122
• Log P: -0.40843785
• Molar Refractivity: 93.3287 cm^3
• Polarizability: 36.269783 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.06
• LOG S: -1.71
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 4