1-(8-chloroquinolin-5-yl)-3-(1-methanesulfonylpiperidin-4-yl)urea

• ChemBase ID: 557076
• Molecular Formular: C16H19ClN4O3S
• Molecular Mass: 382.86506
• Monoisotopic Mass: 382.08663917
• SMILES: S(=O)(=O)(N1CCC(NC(=O)Nc2c3c(nccc3)c(cc2)Cl)CC1)C
• Canonical SMILES: O=C(Nc1ccc(c2c1cccn2)Cl)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C16H19ClN4O3S/c1-25(23,24)21-9-6-11(7-10-21)19-16(22)20-14-5-4-13(17)15-12(14)3-2-8-18-15/h2-5,8,11H,6-7,9-10H2,1H3,(H2,19,20,22)
• InChIKey: NTWAVSYRWBRNJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(8-chloroquinolin-5-yl)-3-(1-methanesulfonylpiperidin-4-yl)urea
• IUPAC Traditional name: 1-(8-chloroquinolin-5-yl)-3-(1-methanesulfonylpiperidin-4-yl)urea
• Synonyms: N-(8-chloroquinolin-5-yl)-N'-[1-(methylsulfonyl)piperidin-4-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.781478
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6109707
• LogD (pH = 7.4): 0.6115166
• Log P: 0.6115253
• Molar Refractivity: 96.5438 cm^3
• Polarizability: 38.67503 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.44
• LOG S: -3.22
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 2