8-{[3-(pyrimidin-4-yl)piperidin-1-yl]sulfonyl}quinoline

• ChemBase ID: 518725
• Molecular Formular: C18H18N4O2S
• Molecular Mass: 354.42612
• Monoisotopic Mass: 354.11504684
• SMILES: S(=O)(=O)(c1c2ncccc2ccc1)N1CC(c2ncncc2)CCC1
• Canonical SMILES: O=S(=O)(c1cccc2c1nccc2)N1CCCC(C1)c1ccncn1
• InChI: InChI=1S/C18H18N4O2S/c23-25(24,17-7-1-4-14-5-2-9-20-18(14)17)22-11-3-6-15(12-22)16-8-10-19-13-21-16/h1-2,4-5,7-10,13,15H,3,6,11-12H2
• InChIKey: LBIFKHFNTAYKRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[3-(pyrimidin-4-yl)piperidin-1-yl]sulfonyl}quinoline
• IUPAC Traditional name: 8-[3-(pyrimidin-4-yl)piperidin-1-ylsulfonyl]quinoline
• Synonyms: 8-{[3-(4-pyrimidinyl)-1-piperidinyl]sulfonyl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8177221
• LogD (pH = 7.4): 1.8177525
• Log P: 1.8177528
• Molar Refractivity: 94.8286 cm^3
• Polarizability: 38.501728 Å^3
• Polar Surface Area: 76.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.63
• LOG S: -2.01
• Polar Surface Area: 76.05 Å^2
• Rotatable Bonds: 2