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

• ChemBase ID: 572163
• Molecular Formular: C16H19N3O2S
• Molecular Mass: 317.40596
• Monoisotopic Mass: 317.11979786
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)C)CC2)cc(sc1)C(=O)C
• Canonical SMILES: O=C(c1csc(c1)C(=O)C)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C16H19N3O2S/c1-11(20)14-9-13(10-22-14)16(21)19-6-3-12(4-7-19)15-17-5-8-18(15)2/h5,8-10,12H,3-4,6-7H2,1-2H3
• InChIKey: XRADNFPDKBDCDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.763559
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.54384995
• LogD (pH = 7.4): 1.2071066
• Log P: 1.2397401
• Molar Refractivity: 86.3109 cm^3
• Polarizability: 32.265026 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.33
• LOG S: -3.11
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 3