1-(2-methoxyacetyl)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)piperidine-3-carboxamide

• ChemBase ID: 572109
• Molecular Formular: C15H23N3O3S2
• Molecular Mass: 357.49142
• Monoisotopic Mass: 357.11808361
• SMILES: N1(C(=O)COC)CC(C(=O)NCc2nc(sc2)CSC)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)NCc1csc(n1)CSC
• InChI: InChI=1S/C15H23N3O3S2/c1-21-8-14(19)18-5-3-4-11(7-18)15(20)16-6-12-9-23-13(17-12)10-22-2/h9,11H,3-8,10H2,1-2H3,(H,16,20)
• InChIKey: PAAPRJDIQBBYNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyacetyl)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-(2-methoxyacetyl)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)piperidine-3-carboxamide
• Synonyms: 1-(methoxyacetyl)-N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.807782
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.09002105
• LogD (pH = 7.4): 0.09007019
• Log P: 0.09007097
• Molar Refractivity: 91.8792 cm^3
• Polarizability: 35.723446 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.16
• LOG S: -3.25
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7