3-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]-1,4,6-trimethyl-1,2-dihydropyridin-2-one

• ChemBase ID: 472451
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N1CCN(C(=O)c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)c1c(C)cc(n(c1=O)C)C
• InChI: InChI=1S/C21H25N3O4/c1-14-13-15(2)22(3)20(26)18(14)21(27)24-11-9-23(10-12-24)19(25)16-5-7-17(28-4)8-6-16/h5-8,13H,9-12H2,1-4H3
• InChIKey: VKGWVGAHBLBAMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]-1,4,6-trimethyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]-1,4,6-trimethylpyridin-2-one
• Synonyms: 3-{[4-(4-methoxybenzoyl)-1-piperazinyl]carbonyl}-1,4,6-trimethyl-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.68414104
• LogD (pH = 7.4): 0.68414164
• Log P: 0.68414164
• Molar Refractivity: 108.188 cm^3
• Polarizability: 40.118362 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.58
• LOG S: -2.49
• Polar Surface Area: 71.85 Å^2
• Rotatable Bonds: 3