7-{2-[(1-methanesulfonylpiperidin-4-yl)amino]propoxy}-2H-chromen-2-one

• ChemBase ID: 647860
• Molecular Formular: C18H24N2O5S
• Molecular Mass: 380.45856
• Monoisotopic Mass: 380.14059288
• SMILES: S(=O)(=O)(N1CCC(NC(COc2cc3oc(=O)ccc3cc2)C)CC1)C
• Canonical SMILES: CC(NC1CCN(CC1)S(=O)(=O)C)COc1ccc2c(c1)oc(=O)cc2
• InChI: InChI=1S/C18H24N2O5S/c1-13(19-15-7-9-20(10-8-15)26(2,22)23)12-24-16-5-3-14-4-6-18(21)25-17(14)11-16/h3-6,11,13,15,19H,7-10,12H2,1-2H3
• InChIKey: UMYZVJCAGUPWQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{2-[(1-methanesulfonylpiperidin-4-yl)amino]propoxy}-2H-chromen-2-one
• IUPAC Traditional name: 7-{2-[(1-methanesulfonylpiperidin-4-yl)amino]propoxy}chromen-2-one
• Synonyms: 7-(2-{[1-(methylsulfonyl)piperidin-4-yl]amino}propoxy)-2H-chromen-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.7689426
• LogD (pH = 7.4): -1.8185858
• Log P: 0.42659923
• Molar Refractivity: 98.4783 cm^3
• Polarizability: 39.096916 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.58
• LOG S: -2.31
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 5