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

• ChemBase ID: 663753
• Molecular Formular: C15H20N4O2S
• Molecular Mass: 320.4099
• Monoisotopic Mass: 320.1306969
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C15H20N4O2S/c1-21-9-14(20)18-5-2-3-12(7-18)15-16-4-6-19(15)8-13-10-22-11-17-13/h4,6,10-12H,2-3,5,7-9H2,1H3
• InChIKey: LYASDQPNMSNDHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.830557
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.27949664
• LogD (pH = 7.4): 0.3357304
• Log P: 0.36156046
• Molar Refractivity: 83.9459 cm^3
• Polarizability: 32.228954 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.24
• LOG S: -2.64
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5