3-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl}-1-(morpholin-4-yl)propan-1-one

• ChemBase ID: 648637
• Molecular Formular: C17H25N3O3S2
• Molecular Mass: 383.5287
• Monoisotopic Mass: 383.13373368
• SMILES: c1(nc(sc1)SC)C(=O)N1CC(CCC(=O)N2CCOCC2)CCC1
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCCC(C1)CCC(=O)N1CCOCC1
• InChI: InChI=1S/C17H25N3O3S2/c1-24-17-18-14(12-25-17)16(22)20-6-2-3-13(11-20)4-5-15(21)19-7-9-23-10-8-19/h12-13H,2-11H2,1H3
• InChIKey: AJZUGEXIKREHBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl}-1-(morpholin-4-yl)propan-1-one
• IUPAC Traditional name: 3-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl}-1-(morpholin-4-yl)propan-1-one
• Synonyms: 4-[3-(1-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-3-piperidinyl)propanoyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8344917
• LogD (pH = 7.4): 1.8344921
• Log P: 1.8344921
• Molar Refractivity: 100.1695 cm^3
• Polarizability: 38.490017 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.69
• LOG S: -2.81
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 4