N-(1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}piperidin-4-yl)methanesulfonamide

• ChemBase ID: 635672
• Molecular Formular: C17H24N2O4S
• Molecular Mass: 352.44846
• Monoisotopic Mass: 352.14567826
• SMILES: S(=O)(=O)(NC1CCN(C(=O)c2c(OCC(=C)C)cccc2)CC1)C
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)N1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C17H24N2O4S/c1-13(2)12-23-16-7-5-4-6-15(16)17(20)19-10-8-14(9-11-19)18-24(3,21)22/h4-7,14,18H,1,8-12H2,2-3H3
• InChIKey: ZERPARTXMKIMOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}piperidin-4-yl)methanesulfonamide
• IUPAC Traditional name: N-(1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}piperidin-4-yl)methanesulfonamide
• Synonyms: N-(1-{2-[(2-methyl-2-propen-1-yl)oxy]benzoyl}-4-piperidinyl)methanesulfonamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.61321235
• Log P: 0.61324126
• Molar Refractivity: 93.2643 cm^3
• Polarizability: 36.623188 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.524104
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.61324084

供应商提供(Chembridge)

• Log P: 1.0
• LOG S: -3.52
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1