1-(1-benzothiophene-5-carbonyl)-4-(1H-pyrrole-2-carbonyl)piperazine

• ChemBase ID: 694891
• Molecular Formular: C18H17N3O2S
• Molecular Mass: 339.41148
• Monoisotopic Mass: 339.1041478
• SMILES: C(=O)(N1CCN(C(=O)c2[nH]ccc2)CC1)c1cc2c(scc2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)ccs2)N1CCN(CC1)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C18H17N3O2S/c22-17(14-3-4-16-13(12-14)5-11-24-16)20-7-9-21(10-8-20)18(23)15-2-1-6-19-15/h1-6,11-12,19H,7-10H2
• InChIKey: LVXSOMHIUONSLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzothiophene-5-carbonyl)-4-(1H-pyrrole-2-carbonyl)piperazine
• IUPAC Traditional name: 1-(1-benzothiophene-5-carbonyl)-4-(1H-pyrrole-2-carbonyl)piperazine
• Synonyms: 1-(1-benzothien-5-ylcarbonyl)-4-(1H-pyrrol-2-ylcarbonyl)piperazine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.757103
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0753365
• LogD (pH = 7.4): 2.0753365
• Log P: 2.0753367
• Molar Refractivity: 93.898 cm^3
• Polarizability: 36.102085 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2
• H Acceptors: 2
• H Donor: 1
• Log P: 0.76
• LOG S: -2.32