3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]-1-(thiophene-2-carbonyl)piperidine

• ChemBase ID: 831519
• Molecular Formular: C17H18N4OS2
• Molecular Mass: 358.48102
• Monoisotopic Mass: 358.09220322
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(c1cccs1)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C17H18N4OS2/c22-17(15-4-2-8-24-15)21-6-1-3-13(9-21)16-18-5-7-20(16)10-14-11-23-12-19-14/h2,4-5,7-8,11-13H,1,3,6,9-10H2
• InChIKey: IKIBINMGUABMKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]-1-(thiophene-2-carbonyl)piperidine
• IUPAC Traditional name: 3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]-1-(thiophene-2-carbonyl)piperidine
• Synonyms: 3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]-1-(2-thienylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6616828
• LogD (pH = 7.4): 2.276908
• Log P: 2.3027377
• Molar Refractivity: 95.0529 cm^3
• Polarizability: 35.893406 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.94
• LOG S: -2.62
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4