1-(4-{[4-(1H-imidazol-2-yl)piperidin-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase ID: 435781
• Molecular Formular: C15H19N3OS
• Molecular Mass: 289.39586
• Monoisotopic Mass: 289.12488324
• SMILES: c1(scc(c1)CN1CCC(c2ncc[nH]2)CC1)C(=O)C
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C15H19N3OS/c1-11(19)14-8-12(10-20-14)9-18-6-2-13(3-7-18)15-16-4-5-17-15/h4-5,8,10,13H,2-3,6-7,9H2,1H3,(H,16,17)
• InChIKey: GPEICIZIXXMCSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[4-(1H-imidazol-2-yl)piperidin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[4-(1H-imidazol-2-yl)piperidin-1-yl]methyl}thiophen-2-yl)ethanone
• Synonyms: 1-(4-{[4-(1H-imidazol-2-yl)piperidin-1-yl]methyl}-2-thienyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.569695
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8768499
• LogD (pH = 7.4): 1.2110463
• Log P: 1.6594684
• Molar Refractivity: 81.0851 cm^3
• Polarizability: 30.909637 Å^3
• Polar Surface Area: 48.99 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: 0.69
• LOG S: -0.89
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4