(2E)-3-(1H-imidazol-4-yl)-1-{4-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}prop-2-en-1-one

• ChemBase ID: 715078
• Molecular Formular: C17H18N6OS
• Molecular Mass: 354.42942
• Monoisotopic Mass: 354.12628023
• SMILES: n1n(cc(n1)c1cscc1)C1CCN(C(=O)/C=C/c2nc[nH]c2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)c1cscc1)/C=C/c1c[nH]cn1
• InChI: InChI=1S/C17H18N6OS/c24-17(2-1-14-9-18-12-19-14)22-6-3-15(4-7-22)23-10-16(20-21-23)13-5-8-25-11-13/h1-2,5,8-12,15H,3-4,6-7H2,(H,18,19)/b2-1+
• InChIKey: RPHLHMDWAPVMHG-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(1H-imidazol-4-yl)-1-{4-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(1H-imidazol-4-yl)-1-{4-[4-(thiophen-3-yl)-1,2,3-triazol-1-yl]piperidin-1-yl}prop-2-en-1-one
• Synonyms: 1-[(2E)-3-(1H-imidazol-4-yl)-2-propenoyl]-4-[4-(3-thienyl)-1H-1,2,3-triazol-1-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.645736
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.99578613
• LogD (pH = 7.4): 1.5428014
• Log P: 1.5620712
• Molar Refractivity: 107.8346 cm^3
• Polarizability: 37.337257 Å^3
• Polar Surface Area: 79.7 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: 0.66
• LOG S: -2.35
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4