N-[3-(methylsulfanyl)phenyl]-3-(morpholin-4-yl)piperidine-1-carboxamide

• ChemBase ID: 346184
• Molecular Formular: C17H25N3O2S
• Molecular Mass: 335.4643
• Monoisotopic Mass: 335.16674806
• SMILES: C(=O)(N1CC(N2CCOCC2)CCC1)Nc1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)NC(=O)N1CCCC(C1)N1CCOCC1
• InChI: InChI=1S/C17H25N3O2S/c1-23-16-6-2-4-14(12-16)18-17(21)20-7-3-5-15(13-20)19-8-10-22-11-9-19/h2,4,6,12,15H,3,5,7-11,13H2,1H3,(H,18,21)
• InChIKey: MZZGXJANNUXNTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(methylsulfanyl)phenyl]-3-(morpholin-4-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-[3-(methylsulfanyl)phenyl]-3-(morpholin-4-yl)piperidine-1-carboxamide
• Synonyms: N-[3-(methylthio)phenyl]-3-(4-morpholinyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.189279
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.90068513
• LogD (pH = 7.4): 2.1215081
• Log P: 2.2186885
• Molar Refractivity: 96.4548 cm^3
• Polarizability: 36.72149 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.91
• LOG S: -3.07
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 2