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

• ChemBase ID: 784888
• Molecular Formular: C18H26N2O2S
• Molecular Mass: 334.47624
• Monoisotopic Mass: 334.17149908
• SMILES: N1(C(=O)CCC(C(=O)NCCSCc2c(C)cccc2)C1)CC
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)NCCSCc1ccccc1C
• InChI: InChI=1S/C18H26N2O2S/c1-3-20-12-15(8-9-17(20)21)18(22)19-10-11-23-13-16-7-5-4-6-14(16)2/h4-7,15H,3,8-13H2,1-2H3,(H,19,22)
• InChIKey: UMEJKHOPDIDIPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 37.097927 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.888511
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1673143
• LogD (pH = 7.4): 2.1673145
• Log P: 2.1673145
• Molar Refractivity: 96.1379 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7
• H Acceptors: 2
• H Donor: 1
• Log P: 1.71
• LOG S: -3.1