1-(1H-imidazol-2-ylmethyl)-4-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]piperidine

• ChemBase ID: 352298
• Molecular Formular: C15H18N6S
• Molecular Mass: 314.40862
• Monoisotopic Mass: 314.13136561
• SMILES: n1n(cc(n1)c1cscc1)C1CCN(Cc2ncc[nH]2)CC1
• Canonical SMILES: c1scc(c1)c1nnn(c1)C1CCN(CC1)Cc1ncc[nH]1
• InChI: InChI=1S/C15H18N6S/c1-6-20(10-15-16-4-5-17-15)7-2-13(1)21-9-14(18-19-21)12-3-8-22-11-12/h3-5,8-9,11,13H,1-2,6-7,10H2,(H,16,17)
• InChIKey: DBTFWLPOGLLWEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-imidazol-2-ylmethyl)-4-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]piperidine
• IUPAC Traditional name: 1-(1H-imidazol-2-ylmethyl)-4-[4-(thiophen-3-yl)-1,2,3-triazol-1-yl]piperidine
• Synonyms: 1-(1H-imidazol-2-ylmethyl)-4-[4-(3-thienyl)-1H-1,2,3-triazol-1-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618489
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.08432303
• LogD (pH = 7.4): 1.3671422
• Log P: 1.5397234
• Molar Refractivity: 97.5339 cm^3
• Polarizability: 34.048195 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.94
• LOG S: -1.28
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 4