1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-(thiophen-2-yl)ethan-1-one

• ChemBase ID: 415689
• Molecular Formular: C14H17N3OS
• Molecular Mass: 275.36928
• Monoisotopic Mass: 275.10923318
• SMILES: N1(C(=O)Cc2sccc2)CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ncc[nH]1)Cc1cccs1
• InChI: InChI=1S/C14H17N3OS/c18-13(9-12-4-2-8-19-12)17-7-1-3-11(10-17)14-15-5-6-16-14/h2,4-6,8,11H,1,3,7,9-10H2,(H,15,16)
• InChIKey: STDZGZVNNFYEJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-(thiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-(thiophen-2-yl)ethanone
• Synonyms: 3-(1H-imidazol-2-yl)-1-(2-thienylacetyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.868152
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8384682
• LogD (pH = 7.4): 1.5517627
• Log P: 1.5944893
• Molar Refractivity: 74.9088 cm^3
• Polarizability: 28.770119 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.07
• LOG S: -2.12
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3