1-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-(pyridin-3-yl)ethan-1-one

• ChemBase ID: 866142
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: C(=O)(N1CCN(C(=O)Cc2cnccc2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)Cc1cccnc1
• InChI: InChI=1S/C19H21N3O3/c1-25-17-6-2-5-16(13-17)19(24)22-10-8-21(9-11-22)18(23)12-15-4-3-7-20-14-15/h2-7,13-14H,8-12H2,1H3
• InChIKey: DRTUECGAEMZKHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-(pyridin-3-yl)ethanone
• Synonyms: 1-(3-methoxybenzoyl)-4-(3-pyridinylacetyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7232142
• LogD (pH = 7.4): 0.8031014
• Log P: 0.8042483
• Molar Refractivity: 94.2793 cm^3
• Polarizability: 35.909462 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.52
• LOG S: -0.82
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 4