N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]piperidine-1-sulfonamide

• ChemBase ID: 700243
• Molecular Formular: C17H25N3O3S
• Molecular Mass: 351.4637
• Monoisotopic Mass: 351.16166268
• SMILES: S(=O)(=O)(N1CCCCC1)NC1CC(=O)N(C1)CCc1ccccc1
• Canonical SMILES: O=C1CC(CN1CCc1ccccc1)NS(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C17H25N3O3S/c21-17-13-16(18-24(22,23)20-10-5-2-6-11-20)14-19(17)12-9-15-7-3-1-4-8-15/h1,3-4,7-8,16,18H,2,5-6,9-14H2
• InChIKey: JAPGPXGPFNCSLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]piperidine-1-sulfonamide
• IUPAC Traditional name: N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]piperidine-1-sulfonamide
• Synonyms: N-[5-oxo-1-(2-phenylethyl)-3-pyrrolidinyl]-1-piperidinesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.018579
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.78686076
• LogD (pH = 7.4): 0.7859476
• Log P: 0.78687245
• Molar Refractivity: 93.1421 cm^3
• Polarizability: 37.18846 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.44
• LOG S: -3.68
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4