2-(2-chlorophenyl)-1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-hydroxyethan-1-one

• ChemBase ID: 627129
• Molecular Formular: C18H22ClN3O2
• Molecular Mass: 347.83918
• Monoisotopic Mass: 347.14005464
• SMILES: C(=O)(N1CCC(c2c(cn[nH]2)CC)CC1)C(c1c(Cl)cccc1)O
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)C(c1ccccc1Cl)O
• InChI: InChI=1S/C18H22ClN3O2/c1-2-12-11-20-21-16(12)13-7-9-22(10-8-13)18(24)17(23)14-5-3-4-6-15(14)19/h3-6,11,13,17,23H,2,7-10H2,1H3,(H,20,21)
• InChIKey: WTIFHYXSPVLVTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenyl)-1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-hydroxyethan-1-one
• IUPAC Traditional name: 2-(2-chlorophenyl)-1-[4-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]-2-hydroxyethanone
• Synonyms: 1-(2-chlorophenyl)-2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.245764
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5155628
• LogD (pH = 7.4): 2.5156925
• Log P: 2.5157006
• Molar Refractivity: 95.1939 cm^3
• Polarizability: 36.207085 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: 3.05
• LOG S: -4.34
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4