2-ethoxy-1-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 693812
• Molecular Formular: C16H22N4O2S
• Molecular Mass: 334.43648
• Monoisotopic Mass: 334.14634696
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)COCC)CCC1
• Canonical SMILES: CCOCC(=O)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C16H22N4O2S/c1-2-22-10-15(21)19-6-3-4-13(8-19)16-17-5-7-20(16)9-14-11-23-12-18-14/h5,7,11-13H,2-4,6,8-10H2,1H3
• InChIKey: OTQBUXWTPZDGLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-1-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-ethoxy-1-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• Synonyms: 1-(ethoxyacetyl)-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.0773113
• LogD (pH = 7.4): 0.6925384
• Log P: 0.7183684
• Molar Refractivity: 88.6945 cm^3
• Polarizability: 34.060463 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 19.817894

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.29
• LOG S: -3.2
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 6