1-(2-methoxybenzoyl)-4-(pyridin-4-yl)piperazine

• ChemBase ID: 577280
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: C(=O)(c1c(OC)cccc1)N1CCN(c2ccncc2)CC1
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C17H19N3O2/c1-22-16-5-3-2-4-15(16)17(21)20-12-10-19(11-13-20)14-6-8-18-9-7-14/h2-9H,10-13H2,1H3
• InChIKey: LZKJMWVLCQXPLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxybenzoyl)-4-(pyridin-4-yl)piperazine
• IUPAC Traditional name: 1-(2-methoxybenzoyl)-4-(pyridin-4-yl)piperazine
• Synonyms: 1-(2-methoxybenzoyl)-4-(4-pyridinyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6512036
• LogD (pH = 7.4): 0.7995131
• Log P: 1.6341343
• Molar Refractivity: 85.7847 cm^3
• Polarizability: 32.148132 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.92
• LOG S: -2.15
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3