1-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-phenylethane-1,2-dione

• ChemBase ID: 548973
• Molecular Formular: C23H23N3O2
• Molecular Mass: 373.44762
• Monoisotopic Mass: 373.17902699
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)C(=O)c2ccccc2)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(C(=O)c1ccccc1)N1CCC(CC1)c1[nH]ncc1c1ccccc1C
• InChI: InChI=1S/C23H23N3O2/c1-16-7-5-6-10-19(16)20-15-24-25-21(20)17-11-13-26(14-12-17)23(28)22(27)18-8-3-2-4-9-18/h2-10,15,17H,11-14H2,1H3,(H,24,25)
• InChIKey: NTSBXHQMYUVXMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-phenylethane-1,2-dione
• IUPAC Traditional name: 1-{4-[4-(2-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-2-phenylethane-1,2-dione
• Synonyms: 2-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]-1-piperidinyl}-2-oxo-1-phenylethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.351173
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.708898
• LogD (pH = 7.4): 3.7089634
• Log P: 3.7089643
• Molar Refractivity: 110.4762 cm^3
• Polarizability: 42.879154 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.68
• LOG S: -5.66
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 4