3-{2-oxo-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl}-1λ6-thiolane-1,1-dione

• ChemBase ID: 707047
• Molecular Formular: C17H24N2O4S
• Molecular Mass: 352.44846
• Monoisotopic Mass: 352.14567826
• SMILES: S1(=O)(=O)CC(CC(=O)N2CCC(CC2)OCc2cnccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)OCc1cccnc1)CC1CCS(=O)(=O)C1
• InChI: InChI=1S/C17H24N2O4S/c20-17(10-14-5-9-24(21,22)13-14)19-7-3-16(4-8-19)23-12-15-2-1-6-18-11-15/h1-2,6,11,14,16H,3-5,7-10,12-13H2
• InChIKey: DCCIGOOHFFAXPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-oxo-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl}-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-{2-oxo-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl}-1λ^6-thiolane-1,1-dione
• Synonyms: 3-[({1-[(1,1-dioxidotetrahydro-3-thienyl)acetyl]-4-piperidinyl}oxy)methyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.0532494
• LogD (pH = 7.4): -0.9939252
• Log P: -0.9930998
• Molar Refractivity: 91.1928 cm^3
• Polarizability: 36.18542 Å^3
• Polar Surface Area: 76.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.5
• LOG S: -1.35
• Polar Surface Area: 76.57 Å^2
• Rotatable Bonds: 5