N-[1-(thian-4-yl)piperidin-4-yl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 489535
• Molecular Formular: C14H21N3O2S
• Molecular Mass: 295.40044
• Monoisotopic Mass: 295.13544793
• SMILES: c1(C(=O)NC2CCN(CC2)C2CCSCC2)nocc1
• Canonical SMILES: O=C(c1ccon1)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C14H21N3O2S/c18-14(13-3-8-19-16-13)15-11-1-6-17(7-2-11)12-4-9-20-10-5-12/h3,8,11-12H,1-2,4-7,9-10H2,(H,15,18)
• InChIKey: YRTPSUNWKGIUJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(thian-4-yl)piperidin-4-yl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[1-(thian-4-yl)piperidin-4-yl]-1,2-oxazole-3-carboxamide
• Synonyms: N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.437608
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6421528
• LogD (pH = 7.4): -1.2030741
• Log P: 0.67742425
• Molar Refractivity: 81.0073 cm^3
• Polarizability: 30.726688 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.07
• LOG S: -2.6
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 3