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

• ChemBase ID: 675647
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: c1(c([nH]c(cc1=O)C)C)C(=O)N1CCN(C(=O)c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)C(=O)c1c(C)[nH]c(cc1=O)C
• InChI: InChI=1S/C20H23N3O4/c1-13-12-16(24)18(14(2)21-13)20(26)23-10-8-22(9-11-23)19(25)15-6-4-5-7-17(15)27-3/h4-7,12H,8-11H2,1-3H3,(H,21,24)
• InChIKey: YXNDXOYQDGILGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.782868
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.67606616
• LogD (pH = 7.4): 0.67604965
• Log P: 0.67606676
• Molar Refractivity: 104.3995 cm^3
• Polarizability: 38.28538 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.43
• LOG S: -2.84
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 3