N-[1-(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]-2-phenylacetamide

• ChemBase ID: 457945
• Molecular Formular: C24H28N4OS
• Molecular Mass: 420.57032
• Monoisotopic Mass: 420.19838254
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(SC)ccc2)CC1)NC(=O)Cc1ccccc1
• Canonical SMILES: CSc1cccc(c1)CN1CCC(CC1)n1nccc1NC(=O)Cc1ccccc1
• InChI: InChI=1S/C24H28N4OS/c1-30-22-9-5-8-20(16-22)18-27-14-11-21(12-15-27)28-23(10-13-25-28)26-24(29)17-19-6-3-2-4-7-19/h2-10,13,16,21H,11-12,14-15,17-18H2,1H3,(H,26,29)
• InChIKey: OBODXUMPTMZCTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]-2-phenylacetamide
• IUPAC Traditional name: N-[2-(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)pyrazol-3-yl]-2-phenylacetamide
• Synonyms: N-(1-{1-[3-(methylthio)benzyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.40997
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2286633
• LogD (pH = 7.4): 3.0007267
• Log P: 3.9419434
• Molar Refractivity: 136.6222 cm^3
• Polarizability: 47.865314 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.63
• LOG S: -6.35
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6