5-acetyl-6-methyl-3-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 816664
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: c1(c(=O)[nH]c(c(c1)C(=O)C)C)C(=O)N1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: O=C(c1cc(C(=O)C)c([nH]c1=O)C)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C21H25N3O4/c1-15-18(16(2)25)14-19(20(26)22-15)21(27)24-10-8-23(9-11-24)12-13-28-17-6-4-3-5-7-17/h3-7,14H,8-13H2,1-2H3,(H,22,26)
• InChIKey: LJAFDTVDSJKTFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-6-methyl-3-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-acetyl-6-methyl-3-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-1H-pyridin-2-one
• Synonyms: 5-acetyl-6-methyl-3-{[4-(2-phenoxyethyl)-1-piperazinyl]carbonyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.188952
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.03875139
• LogD (pH = 7.4): 0.68249017
• Log P: 0.7024358
• Molar Refractivity: 107.7069 cm^3
• Polarizability: 40.717243 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.36
• LOG S: -2.3
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 6