3-[1-(1,1-dioxo-1λ6-thian-4-yl)piperidin-4-yl]-1-(2-hydroxypyridin-3-yl)urea

• ChemBase ID: 845779
• Molecular Formular: C16H24N4O4S
• Molecular Mass: 368.45116
• Monoisotopic Mass: 368.15182627
• SMILES: S1(=O)(=O)CCC(N2CCC(NC(=O)Nc3c(nccc3)O)CC2)CC1
• Canonical SMILES: O=C(Nc1cccnc1O)NC1CCN(CC1)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C16H24N4O4S/c21-15-14(2-1-7-17-15)19-16(22)18-12-3-8-20(9-4-12)13-5-10-25(23,24)11-6-13/h1-2,7,12-13H,3-6,8-11H2,(H,17,21)(H2,18,19,22)
• InChIKey: LBFWJOPBLRVVLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1,1-dioxo-1λ^6-thian-4-yl)piperidin-4-yl]-1-(2-hydroxypyridin-3-yl)urea
• IUPAC Traditional name: 3-[1-(1,1-dioxo-1λ^6-thian-4-yl)piperidin-4-yl]-1-(2-hydroxypyridin-3-yl)urea
• Synonyms: N-[1-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]-N'-(2-hydroxypyridin-3-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.455501
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.665325
• LogD (pH = 7.4): -1.1734248
• Log P: -0.958844
• Molar Refractivity: 95.913 cm^3
• Polarizability: 36.9518 Å^3
• Polar Surface Area: 111.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.03
• LOG S: -2.32
• Polar Surface Area: 111.63 Å^2
• Rotatable Bonds: 3