3-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}piperidin-1-yl)-1λ6-thiolane-1,1-dione

• ChemBase ID: 839239
• Molecular Formular: C16H24N4O3S
• Molecular Mass: 352.45176
• Monoisotopic Mass: 352.15691165
• SMILES: S1(=O)(=O)CC(N2CCC(C(=O)N3Cc4c([nH]cn4)CC3)CC2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)C1CCN(CC1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C16H24N4O3S/c21-16(20-7-3-14-15(9-20)18-11-17-14)12-1-5-19(6-2-12)13-4-8-24(22,23)10-13/h11-13H,1-10H2,(H,17,18)
• InChIKey: ICJXWQNUVRFBOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}piperidin-1-yl)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-(4-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}piperidin-1-yl)-1λ^6-thiolane-1,1-dione
• Synonyms: 5-{[1-(1,1-dioxidotetrahydro-3-thienyl)piperidin-4-yl]carbonyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.444838
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.9321795
• LogD (pH = 7.4): -2.0579784
• Log P: -1.8975636
• Molar Refractivity: 90.8793 cm^3
• Polarizability: 35.859333 Å^3
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.28
• LOG S: -1.99
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 2