1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 572136
• Molecular Formular: C21H25N5OS
• Molecular Mass: 395.5211
• Monoisotopic Mass: 395.17798145
• SMILES: c1(cn(nc1)CC)CN1CC(C(=O)Nc2ccc(c3ncsc3)cc2)CCC1
• Canonical SMILES: CCn1ncc(c1)CN1CCCC(C1)C(=O)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C21H25N5OS/c1-2-26-12-16(10-23-26)11-25-9-3-4-18(13-25)21(27)24-19-7-5-17(6-8-19)20-14-28-15-22-20/h5-8,10,12,14-15,18H,2-4,9,11,13H2,1H3,(H,24,27)
• InChIKey: QGEXRVGNIANZQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[(1-ethylpyrazol-4-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.647309
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3871798
• LogD (pH = 7.4): 2.1610742
• Log P: 3.0544991
• Molar Refractivity: 124.7305 cm^3
• Polarizability: 43.93341 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.07
• LOG S: -5.7
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5