2-[4-(1,1-dioxo-1λ6-thiolane-3-carbonyl)piperazin-1-yl]-N-(pyridin-3-yl)acetamide

• ChemBase ID: 633636
• Molecular Formular: C16H22N4O4S
• Molecular Mass: 366.43528
• Monoisotopic Mass: 366.1361762
• SMILES: S1(=O)(=O)CC(C(=O)N2CCN(CC(=O)Nc3cnccc3)CC2)CC1
• Canonical SMILES: O=C(Nc1cccnc1)CN1CCN(CC1)C(=O)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C16H22N4O4S/c21-15(18-14-2-1-4-17-10-14)11-19-5-7-20(8-6-19)16(22)13-3-9-25(23,24)12-13/h1-2,4,10,13H,3,5-9,11-12H2,(H,18,21)
• InChIKey: GVPASLNPUVZFHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1,1-dioxo-1λ^6-thiolane-3-carbonyl)piperazin-1-yl]-N-(pyridin-3-yl)acetamide
• IUPAC Traditional name: 2-[4-(1,1-dioxo-1λ^6-thiolane-3-carbonyl)piperazin-1-yl]-N-(pyridin-3-yl)acetamide
• Synonyms: 2-{4-[(1,1-dioxidotetrahydro-3-thienyl)carbonyl]piperazin-1-yl}-N-pyridin-3-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.199194
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.062464
• LogD (pH = 7.4): -2.0304341
• Log P: -2.0300019
• Molar Refractivity: 93.8646 cm^3
• Polarizability: 36.42231 Å^3
• Polar Surface Area: 99.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.74
• LOG S: -2.55
• Polar Surface Area: 99.68 Å^2
• Rotatable Bonds: 4