1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-(1H-pyrazol-1-yl)butan-1-one

• ChemBase ID: 609576
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: C(=O)(N1CCN(C(=O)c2ccc(cc2)OC)CC1)CC(n1nccc1)C
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)CC(n1cccn1)C
• InChI: InChI=1S/C19H24N4O3/c1-15(23-9-3-8-20-23)14-18(24)21-10-12-22(13-11-21)19(25)16-4-6-17(26-2)7-5-16/h3-9,15H,10-14H2,1-2H3
• InChIKey: JSUAYFFVWJMBOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-(1H-pyrazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-(pyrazol-1-yl)butan-1-one
• Synonyms: 1-(4-methoxybenzoyl)-4-[3-(1H-pyrazol-1-yl)butanoyl]piperazine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.86
• LOG S: -2.53
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 0
• LogD (pH = 5.5): 0.94347715
• LogD (pH = 7.4): 0.94360197
• Log P: 0.9436036
• Molar Refractivity: 109.2348 cm^3
• Polarizability: 37.3148 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4