N-(1-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}piperidin-4-yl)methanesulfonamide

• ChemBase ID: 692141
• Molecular Formular: C17H24N2O4S
• Molecular Mass: 352.44846
• Monoisotopic Mass: 352.14567826
• SMILES: S(=O)(=O)(NC1CCN(C(=O)c2cc(OCC(=C)C)ccc2)CC1)C
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)N1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C17H24N2O4S/c1-13(2)12-23-16-6-4-5-14(11-16)17(20)19-9-7-15(8-10-19)18-24(3,21)22/h4-6,11,15,18H,1,7-10,12H2,2-3H3
• InChIKey: FLCBFNDRLXUEJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}piperidin-4-yl)methanesulfonamide
• IUPAC Traditional name: N-(1-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}piperidin-4-yl)methanesulfonamide
• Synonyms: N-(1-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}piperidin-4-yl)methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.524104
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6132408
• LogD (pH = 7.4): 0.61321235
• Log P: 0.61324126
• Molar Refractivity: 93.2643 cm^3
• Polarizability: 36.621136 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.0
• LOG S: -2.63
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5