4-(1-ethyl-1H-imidazol-2-yl)-1-(1,3-thiazol-2-yl)piperidine

• ChemBase ID: 561946
• Molecular Formular: C13H18N4S
• Molecular Mass: 262.37382
• Monoisotopic Mass: 262.1252176
• SMILES: c1(N2CCC(c3n(ccn3)CC)CC2)nccs1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)c1nccs1
• InChI: InChI=1S/C13H18N4S/c1-2-16-9-5-14-12(16)11-3-7-17(8-4-11)13-15-6-10-18-13/h5-6,9-11H,2-4,7-8H2,1H3
• InChIKey: FUXGETGLUQVGQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-ethyl-1H-imidazol-2-yl)-1-(1,3-thiazol-2-yl)piperidine
• IUPAC Traditional name: 4-(1-ethylimidazol-2-yl)-1-(1,3-thiazol-2-yl)piperidine
• Synonyms: 4-(1-ethyl-1H-imidazol-2-yl)-1-(1,3-thiazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3217081
• LogD (pH = 7.4): 2.1410868
• Log P: 2.2791133
• Molar Refractivity: 74.0053 cm^3
• Polarizability: 27.65686 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 0.98
• LOG S: -1.95
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3