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

• ChemBase ID: 522428
• Molecular Formular: C18H26N2O2S
• Molecular Mass: 334.47624
• Monoisotopic Mass: 334.17149908
• SMILES: N1(C(=O)C)CC(C(=O)NCCSCc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C)NCCSCc1ccccc1C
• InChI: InChI=1S/C18H26N2O2S/c1-14-6-3-4-7-17(14)13-23-11-9-19-18(22)16-8-5-10-20(12-16)15(2)21/h3-4,6-7,16H,5,8-13H2,1-2H3,(H,19,22)
• InChIKey: YGPKOFKYCQIOLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.888715
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9893008
• LogD (pH = 7.4): 1.9893011
• Log P: 1.9893011
• Molar Refractivity: 96.035 cm^3
• Polarizability: 37.097927 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: 1.62
• LOG S: -3.02
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6