1-(4-{[4-(pyridin-4-yl)piperazin-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase ID: 547564
• Molecular Formular: C16H19N3OS
• Molecular Mass: 301.40656
• Monoisotopic Mass: 301.12488324
• SMILES: c1(scc(c1)CN1CCN(c2ccncc2)CC1)C(=O)C
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C16H19N3OS/c1-13(20)16-10-14(12-21-16)11-18-6-8-19(9-7-18)15-2-4-17-5-3-15/h2-5,10,12H,6-9,11H2,1H3
• InChIKey: HIVXLOFXUXVDDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[4-(pyridin-4-yl)piperazin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[4-(pyridin-4-yl)piperazin-1-yl]methyl}thiophen-2-yl)ethanone
• Synonyms: 1-{4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-2-thienyl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.91376
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.14898518
• LogD (pH = 7.4): 1.0445088
• Log P: 1.9057388
• Molar Refractivity: 86.2851 cm^3
• Polarizability: 32.56379 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.35
• LOG S: -1.54
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4