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

• ChemBase ID: 402449
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: C(=O)(N1CCN(C(=O)CCCc2c[nH]nc2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C19H24N4O3/c1-26-17-6-3-5-16(12-17)19(25)23-10-8-22(9-11-23)18(24)7-2-4-15-13-20-21-14-15/h3,5-6,12-14H,2,4,7-11H2,1H3,(H,20,21)
• InChIKey: QYMFCFPTQSHACH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3182
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2150981
• LogD (pH = 7.4): 1.2152401
• Log P: 1.215242
• Molar Refractivity: 99.3256 cm^3
• Polarizability: 37.31435 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.02
• LOG S: -2.67
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 6