1-{4-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase ID: 481944
• Molecular Formular: C15H17N3O2S
• Molecular Mass: 303.37938
• Monoisotopic Mass: 303.1041478
• SMILES: c1(C(=O)N2CC(c3ncc[nH]3)CCC2)cc(sc1)C(=O)C
• Canonical SMILES: O=C(c1csc(c1)C(=O)C)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C15H17N3O2S/c1-10(19)13-7-12(9-21-13)15(20)18-6-2-3-11(8-18)14-16-4-5-17-14/h4-5,7,9,11H,2-3,6,8H2,1H3,(H,16,17)
• InChIKey: DFIVMHFAQQLHFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]thiophen-2-yl}ethanone
• Synonyms: 1-(4-{[3-(1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-2-thienyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.862657
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.41595218
• LogD (pH = 7.4): 1.1292453
• Log P: 1.1719714
• Molar Refractivity: 81.2602 cm^3
• Polarizability: 30.51079 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.14
• LOG S: -2.84
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 3