5-methyl-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 742722
• Molecular Formular: C15H19N3O2S
• Molecular Mass: 305.39526
• Monoisotopic Mass: 305.11979786
• SMILES: c1(C(=O)NC2CN(Cc3sccc3)CCC2)ncoc1C
• Canonical SMILES: O=C(c1ncoc1C)NC1CCCN(C1)Cc1cccs1
• InChI: InChI=1S/C15H19N3O2S/c1-11-14(16-10-20-11)15(19)17-12-4-2-6-18(8-12)9-13-5-3-7-21-13/h3,5,7,10,12H,2,4,6,8-9H2,1H3,(H,17,19)
• InChIKey: LLLHWFYJFFSUDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 5-methyl-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-1,3-oxazole-4-carboxamide
• Synonyms: 5-methyl-N-[1-(2-thienylmethyl)piperidin-3-yl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.354392
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.42241505
• LogD (pH = 7.4): 1.2631171
• Log P: 1.6964288
• Molar Refractivity: 82.253 cm^3
• Polarizability: 31.048317 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.03
• LOG S: -2.31
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 4