1-ethyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-6-oxopiperidine-3-carboxamide

• ChemBase ID: 863648
• Molecular Formular: C17H24N2O2S
• Molecular Mass: 320.44966
• Monoisotopic Mass: 320.15584902
• SMILES: N1(C(=O)CCC(C(=O)NCCSc2ccc(cc2)C)C1)CC
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)NCCSc1ccc(cc1)C
• InChI: InChI=1S/C17H24N2O2S/c1-3-19-12-14(6-9-16(19)20)17(21)18-10-11-22-15-7-4-13(2)5-8-15/h4-5,7-8,14H,3,6,9-12H2,1-2H3,(H,18,21)
• InChIKey: QMCTVWIPAZHISV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: 1-ethyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-6-oxopiperidine-3-carboxamide
• Synonyms: 1-ethyl-N-{2-[(4-methylphenyl)thio]ethyl}-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.756377
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9245026
• LogD (pH = 7.4): 1.9245027
• Log P: 1.9245027
• Molar Refractivity: 91.4013 cm^3
• Polarizability: 35.23872 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.04
• LOG S: -3.28
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6