2-hydroxy-1-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}butan-1-one

• ChemBase ID: 684554
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)C(O)CC)CC1)c1c(C)cccc1
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)c1[nH]ncc1c1ccccc1C)O
• InChI: InChI=1S/C19H25N3O2/c1-3-17(23)19(24)22-10-8-14(9-11-22)18-16(12-20-21-18)15-7-5-4-6-13(15)2/h4-7,12,14,17,23H,3,8-11H2,1-2H3,(H,20,21)
• InChIKey: ZZCVYBXREPBIJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.152866
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2691035
• LogD (pH = 7.4): 2.2691681
• Log P: 2.2691698
• Molar Refractivity: 95.5843 cm^3
• Polarizability: 37.526165 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: 2.87
• LOG S: -4.04
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4