3-{2-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-oxoethyl}-1λ6-thiolane-1,1-dione

• ChemBase ID: 702066
• Molecular Formular: C17H25N3O3S
• Molecular Mass: 351.4637
• Monoisotopic Mass: 351.16166268
• SMILES: S1(=O)(=O)CC(CC(=O)N2CCN(c3cc(nc(c3)C)C)CC2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1cc(C)nc(c1)C)CC1CCS(=O)(=O)C1
• InChI: InChI=1S/C17H25N3O3S/c1-13-9-16(10-14(2)18-13)19-4-6-20(7-5-19)17(21)11-15-3-8-24(22,23)12-15/h9-10,15H,3-8,11-12H2,1-2H3
• InChIKey: SRSAQTQYTGBUQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-oxoethyl}-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-{2-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-oxoethyl}-1λ^6-thiolane-1,1-dione
• Synonyms: 1-(2,6-dimethyl-4-pyridinyl)-4-[(1,1-dioxidotetrahydro-3-thienyl)acetyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.5891826
• LogD (pH = 7.4): -2.2898526
• Log P: -0.6777789
• Molar Refractivity: 93.8363 cm^3
• Polarizability: 36.47105 Å^3
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.11
• LOG S: -2.98
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 3