N-(3-{[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]sulfonyl}phenyl)acetamide

• ChemBase ID: 786529
• Molecular Formular: C17H23N3O4S
• Molecular Mass: 365.44722
• Monoisotopic Mass: 365.14092723
• SMILES: S(=O)(=O)(N1CCC(N2C(=O)CCC2)CC1)c1cc(NC(=O)C)ccc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)S(=O)(=O)N1CCC(CC1)N1CCCC1=O
• InChI: InChI=1S/C17H23N3O4S/c1-13(21)18-14-4-2-5-16(12-14)25(23,24)19-10-7-15(8-11-19)20-9-3-6-17(20)22/h2,4-5,12,15H,3,6-11H2,1H3,(H,18,21)
• InChIKey: DPYHCMRKNGMZPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]sulfonyl}phenyl)acetamide
• IUPAC Traditional name: N-{3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-ylsulfonyl]phenyl}acetamide
• Synonyms: N-(3-{[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]sulfonyl}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.78271
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.25495765
• LogD (pH = 7.4): -0.25495765
• Log P: -0.2549575
• Molar Refractivity: 95.4899 cm^3
• Polarizability: 36.86887 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.01
• LOG S: -3.18
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 3