1-(pyrrolidine-1-sulfonyl)-4-(thiophen-3-ylmethyl)piperazine

• ChemBase ID: 751411
• Molecular Formular: C13H21N3O2S2
• Molecular Mass: 315.45474
• Monoisotopic Mass: 315.10751893
• SMILES: S(=O)(=O)(N1CCN(Cc2cscc2)CC1)N1CCCC1
• Canonical SMILES: O=S(=O)(N1CCCC1)N1CCN(CC1)Cc1ccsc1
• InChI: InChI=1S/C13H21N3O2S2/c17-20(18,15-4-1-2-5-15)16-8-6-14(7-9-16)11-13-3-10-19-12-13/h3,10,12H,1-2,4-9,11H2
• InChIKey: LXPAHYGISDKWBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrrolidine-1-sulfonyl)-4-(thiophen-3-ylmethyl)piperazine
• IUPAC Traditional name: 1-(pyrrolidine-1-sulfonyl)-4-(thiophen-3-ylmethyl)piperazine
• Synonyms: 1-(pyrrolidin-1-ylsulfonyl)-4-(3-thienylmethyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.04037893
• LogD (pH = 7.4): 0.6441848
• Log P: 0.6612325
• Molar Refractivity: 81.7379 cm^3
• Polarizability: 32.488445 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: -0.13
• LOG S: -1.69
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 2