3-(1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1H-1,2,3-triazol-4-yl)piperidine

• ChemBase ID: 362100
• Molecular Formular: C13H18N6S
• Molecular Mass: 290.38722
• Monoisotopic Mass: 290.13136561
• SMILES: c12nc(cn1CCS2)Cn1nnc(c1)C1CNCCC1
• Canonical SMILES: C1CCC(CN1)c1nnn(c1)Cc1cn2c(n1)SCC2
• InChI: InChI=1S/C13H18N6S/c1-2-10(6-14-3-1)12-9-19(17-16-12)8-11-7-18-4-5-20-13(18)15-11/h7,9-10,14H,1-6,8H2
• InChIKey: XHHKSAGFZUYZGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1H-1,2,3-triazol-4-yl)piperidine
• IUPAC Traditional name: 3-(1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1,2,3-triazol-4-yl)piperidine
• Synonyms: 6-[(4-piperidin-3-yl-1H-1,2,3-triazol-1-yl)methyl]-2,3-dihydroimidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0277898
• LogD (pH = 7.4): -1.000435
• Log P: 1.2034934
• Molar Refractivity: 90.5958 cm^3
• Polarizability: 30.313034 Å^3
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.2
• LOG S: -1.45
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 3