1-(2,3-dihydro-1-benzothiophene-2-carbonyl)-4-(thiophen-2-ylmethyl)piperazine

• ChemBase ID: 865045
• Molecular Formular: C18H20N2OS2
• Molecular Mass: 344.4942
• Monoisotopic Mass: 344.10170527
• SMILES: C1(Sc2c(C1)cccc2)C(=O)N1CCN(Cc2sccc2)CC1
• Canonical SMILES: O=C(C1Cc2c(S1)cccc2)N1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C18H20N2OS2/c21-18(17-12-14-4-1-2-6-16(14)23-17)20-9-7-19(8-10-20)13-15-5-3-11-22-15/h1-6,11,17H,7-10,12-13H2
• InChIKey: LLAQPLRPAXXYOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1-benzothiophene-2-carbonyl)-4-(thiophen-2-ylmethyl)piperazine
• IUPAC Traditional name: 1-(2,3-dihydro-1-benzothiophene-2-carbonyl)-4-(thiophen-2-ylmethyl)piperazine
• Synonyms: 1-(2,3-dihydro-1-benzothien-2-ylcarbonyl)-4-(2-thienylmethyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.417934
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.054542
• LogD (pH = 7.4): 3.0868316
• Log P: 3.1448407
• Molar Refractivity: 97.2722 cm^3
• Polarizability: 37.623848 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.99
• LOG S: -4.26
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3