1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethan-1-one

• ChemBase ID: 661946
• Molecular Formular: C14H18N4OS2
• Molecular Mass: 322.44892
• Monoisotopic Mass: 322.09220322
• SMILES: c1(nc(cs1)C)SCC(=O)N1CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ncc[nH]1)CSc1scc(n1)C
• InChI: InChI=1S/C14H18N4OS2/c1-10-8-20-14(17-10)21-9-12(19)18-6-2-3-11(7-18)13-15-4-5-16-13/h4-5,8,11H,2-3,6-7,9H2,1H3,(H,15,16)
• InChIKey: XCLAXEKBZVBFQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC Traditional name: 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
• Synonyms: 3-(1H-imidazol-2-yl)-1-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.868151
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.557078
• LogD (pH = 7.4): 1.2704121
• Log P: 1.3131392
• Molar Refractivity: 84.9756 cm^3
• Polarizability: 32.75499 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.85
• LOG S: -3.13
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4