N-[3-(benzylsulfanyl)propyl]-2-(2-oxopiperidin-1-yl)acetamide

• ChemBase ID: 565695
• Molecular Formular: C17H24N2O2S
• Molecular Mass: 320.44966
• Monoisotopic Mass: 320.15584902
• SMILES: N1(C(=O)CCCC1)CC(=O)NCCCSCc1ccccc1
• Canonical SMILES: O=C(CN1CCCCC1=O)NCCCSCc1ccccc1
• InChI: InChI=1S/C17H24N2O2S/c20-16(13-19-11-5-4-9-17(19)21)18-10-6-12-22-14-15-7-2-1-3-8-15/h1-3,7-8H,4-6,9-14H2,(H,18,20)
• InChIKey: LCDWERYSFXEYMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(benzylsulfanyl)propyl]-2-(2-oxopiperidin-1-yl)acetamide
• IUPAC Traditional name: N-[3-(benzylsulfanyl)propyl]-2-(2-oxopiperidin-1-yl)acetamide
• Synonyms: N-[3-(benzylthio)propyl]-2-(2-oxopiperidin-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.673288
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6122837
• LogD (pH = 7.4): 1.6122837
• Log P: 1.6122837
• Molar Refractivity: 91.0582 cm^3
• Polarizability: 35.333294 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.66
• LOG S: -2.96
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 8