2-hydroxy-1-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}propan-1-one

• ChemBase ID: 459110
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)C(O)C)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)C(O)C
• InChI: InChI=1S/C18H23N3O3/c1-12(22)18(23)21-8-6-13(7-9-21)17-16(11-19-20-17)14-4-3-5-15(10-14)24-2/h3-5,10-13,22H,6-9H2,1-2H3,(H,19,20)
• InChIKey: JNWZXPQZZNJJRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 1.0755547
• Molar Refractivity: 92.4823 cm^3
• Polarizability: 36.430172 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.374899
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0754888
• LogD (pH = 7.4): 1.0755534

供应商提供(Chembridge)

• Log P: 1.65
• LOG S: -3.01
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2