N1-[4-(propylsulfanyl)phenyl]piperidine-1,3-dicarboxamide

• ChemBase ID: 700808
• Molecular Formular: C16H23N3O2S
• Molecular Mass: 321.43772
• Monoisotopic Mass: 321.15109799
• SMILES: C(=O)(N1CC(C(=O)N)CCC1)Nc1ccc(SCCC)cc1
• Canonical SMILES: CCCSc1ccc(cc1)NC(=O)N1CCCC(C1)C(=O)N
• InChI: InChI=1S/C16H23N3O2S/c1-2-10-22-14-7-5-13(6-8-14)18-16(21)19-9-3-4-12(11-19)15(17)20/h5-8,12H,2-4,9-11H2,1H3,(H2,17,20)(H,18,21)
• InChIKey: SNYKLYZIONXBQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N1-[4-(propylsulfanyl)phenyl]piperidine-1,3-dicarboxamide
• IUPAC Traditional name: N1-[4-(propylsulfanyl)phenyl]piperidine-1,3-dicarboxamide
• Synonyms: N~1~-[4-(propylthio)phenyl]piperidine-1,3-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.450675
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1506078
• LogD (pH = 7.4): 2.1506073
• Log P: 2.1506078
• Molar Refractivity: 91.5219 cm^3
• Polarizability: 34.602047 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.44
• LOG S: -2.77
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5