4-(1-benzothiophene-5-carbonyl)piperazin-2-one

• ChemBase ID: 614751
• Molecular Formular: C13H12N2O2S
• Molecular Mass: 260.31158
• Monoisotopic Mass: 260.06194863
• SMILES: N1(C(=O)c2cc3c(scc3)cc2)CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)c1ccc2c(c1)ccs2
• InChI: InChI=1S/C13H12N2O2S/c16-12-8-15(5-4-14-12)13(17)10-1-2-11-9(7-10)3-6-18-11/h1-3,6-7H,4-5,8H2,(H,14,16)
• InChIKey: VCMMFYYHKMSKHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-benzothiophene-5-carbonyl)piperazin-2-one
• IUPAC Traditional name: 4-(1-benzothiophene-5-carbonyl)piperazin-2-one
• Synonyms: 4-(1-benzothien-5-ylcarbonyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.944954
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8704548
• LogD (pH = 7.4): 0.8704547
• Log P: 0.87045485
• Molar Refractivity: 69.1044 cm^3
• Polarizability: 27.174973 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.69
• LOG S: -1.59
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1