3-[(2H-1,3-benzodioxol-5-ylformamido)methyl]-N-[3-(methylsulfanyl)phenyl]piperidine-1-carboxamide

• ChemBase ID: 315813
• Molecular Formular: C22H25N3O4S
• Molecular Mass: 427.5166
• Monoisotopic Mass: 427.1565773
• SMILES: C(=O)(N1CC(CNC(=O)c2cc3c(OCO3)cc2)CCC1)Nc1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)NC(=O)N1CCCC(C1)CNC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H25N3O4S/c1-30-18-6-2-5-17(11-18)24-22(27)25-9-3-4-15(13-25)12-23-21(26)16-7-8-19-20(10-16)29-14-28-19/h2,5-8,10-11,15H,3-4,9,12-14H2,1H3,(H,23,26)(H,24,27)
• InChIKey: DPODZPSAMVJYQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2H-1,3-benzodioxol-5-ylformamido)methyl]-N-[3-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• IUPAC Traditional name: 3-[(2H-1,3-benzodioxol-5-ylformamido)methyl]-N-[3-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• Synonyms: 3-{[(1,3-benzodioxol-5-ylcarbonyl)amino]methyl}-N-[3-(methylthio)phenyl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.180268
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9625695
• LogD (pH = 7.4): 2.962569
• Log P: 2.9625697
• Molar Refractivity: 118.1322 cm^3
• Polarizability: 44.618595 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.35
• LOG S: -5.64
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 4