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

• ChemBase ID: 498791
• Molecular Formular: C16H19N3O2S
• Molecular Mass: 317.40596
• Monoisotopic Mass: 317.11979786
• SMILES: C(=O)(N1CCN(Cc2cc(sc2)C(=O)C)CC1)c1[nH]ccc1
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCN(CC1)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C16H19N3O2S/c1-12(20)15-9-13(11-22-15)10-18-5-7-19(8-6-18)16(21)14-3-2-4-17-14/h2-4,9,11,17H,5-8,10H2,1H3
• InChIKey: DGPDMGXDAQYBCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methyl}thiophen-2-yl)ethanone
• Synonyms: 1-(4-{[4-(1H-pyrrol-2-ylcarbonyl)piperazin-1-yl]methyl}-2-thienyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.727872
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1001538
• LogD (pH = 7.4): 1.3097949
• Log P: 1.313245
• Molar Refractivity: 87.5215 cm^3
• Polarizability: 32.89488 Å^3
• Polar Surface Area: 56.41 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: -0.91
• LOG S: -2.05
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4