N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 319928
• Molecular Formular: C19H24N4O2S
• Molecular Mass: 372.48446
• Monoisotopic Mass: 372.16199703
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCc1nc(cs1)CC)Cc1ncccc1
• Canonical SMILES: CCc1csc(n1)CCNC(=O)C1CCC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C19H24N4O2S/c1-2-15-13-26-17(22-15)8-10-21-19(25)14-6-7-18(24)23(11-14)12-16-5-3-4-9-20-16/h3-5,9,13-14H,2,6-8,10-12H2,1H3,(H,21,25)
• InChIKey: SDTYUZKGVUDRMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-6-oxo-1-(2-pyridinylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.168833
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.979713
• LogD (pH = 7.4): 0.99741393
• Log P: 0.99764454
• Molar Refractivity: 99.5597 cm^3
• Polarizability: 38.68586 Å^3
• Polar Surface Area: 75.19 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: 0.48
• LOG S: -3.6
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 6