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

• ChemBase ID: 705857
• Molecular Formular: C19H24N2O2S
• Molecular Mass: 344.47106
• Monoisotopic Mass: 344.15584902
• SMILES: c1(scc(c1)CN1CCN(CC1)CCOc1ccccc1)C(=O)C
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C19H24N2O2S/c1-16(22)19-13-17(15-24-19)14-21-9-7-20(8-10-21)11-12-23-18-5-3-2-4-6-18/h2-6,13,15H,7-12,14H2,1H3
• InChIKey: YYWISDRYBQRULQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.913759
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3926679
• LogD (pH = 7.4): 2.7382784
• Log P: 2.8763406
• Molar Refractivity: 98.4957 cm^3
• Polarizability: 38.212875 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.77
• LOG S: -2.21
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7