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

• ChemBase ID: 656683
• Molecular Formular: C17H22N2O4S
• Molecular Mass: 350.43258
• Monoisotopic Mass: 350.13002819
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)OCc1cccnc1)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C17H22N2O4S/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/h1-2,5-6,9,11,14,16H,3-4,7-8,10,12-13H2
• InChIKey: GHXYOPFRSMKBEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.800834
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.96578604
• LogD (pH = 7.4): -0.9064619
• Log P: -0.9056365
• Molar Refractivity: 91.2133 cm^3
• Polarizability: 35.938747 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: -0.14
• LOG S: -1.65
• Polar Surface Area: 76.57 Å^2
• Rotatable Bonds: 5