3-hydroxy-1-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one

• ChemBase ID: 547834
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: c1(c(cn[nH]1)c1ccccc1)C1CN(C(=O)CCO)CCC1
• Canonical SMILES: OCCC(=O)N1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C17H21N3O2/c21-10-8-16(22)20-9-4-7-14(12-20)17-15(11-18-19-17)13-5-2-1-3-6-13/h1-3,5-6,11,14,21H,4,7-10,12H2,(H,18,19)
• InChIKey: MYNMKMDLEJHYDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-1-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-hydroxy-1-[3-(4-phenyl-2H-pyrazol-3-yl)piperidin-1-yl]propan-1-one
• Synonyms: 3-oxo-3-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.223998
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9429652
• LogD (pH = 7.4): 0.9430303
• Log P: 0.9430312
• Molar Refractivity: 86.1258 cm^3
• Polarizability: 33.916916 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.72
• LOG S: -2.85
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4