1-(4-methoxyphenyl)-6,6-dimethyl-4-[3-(1H-pyrazol-1-yl)benzoyl]piperazin-2-one

• ChemBase ID: 321712
• Molecular Formular: C23H24N4O3
• Molecular Mass: 404.46166
• Monoisotopic Mass: 404.18484065
• SMILES: N1(C(=O)c2cc(n3nccc3)ccc2)CC(=O)N(C(C1)(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)CN(CC1(C)C)C(=O)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C23H24N4O3/c1-23(2)16-25(15-21(28)27(23)18-8-10-20(30-3)11-9-18)22(29)17-6-4-7-19(14-17)26-13-5-12-24-26/h4-14H,15-16H2,1-3H3
• InChIKey: VDASECWFLPXICX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-6,6-dimethyl-4-[3-(1H-pyrazol-1-yl)benzoyl]piperazin-2-one
• IUPAC Traditional name: 1-(4-methoxyphenyl)-6,6-dimethyl-4-[3-(pyrazol-1-yl)benzoyl]piperazin-2-one
• Synonyms: 1-(4-methoxyphenyl)-6,6-dimethyl-4-[3-(1H-pyrazol-1-yl)benzoyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.253041
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5013063
• LogD (pH = 7.4): 2.5013628
• Log P: 2.5013635
• Molar Refractivity: 114.3205 cm^3
• Polarizability: 43.86424 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.66
• LOG S: -4.2
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 3