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

• ChemBase ID: 595622
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)N1CCN(C(=O)c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)c1ccc([nH]c1=O)C(C)C
• InChI: InChI=1S/C21H25N3O4/c1-14(2)18-9-8-17(19(25)22-18)21(27)24-12-10-23(11-13-24)20(26)15-4-6-16(28-3)7-5-15/h4-9,14H,10-13H2,1-3H3,(H,22,25)
• InChIKey: FKAHNSSAJHADPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.693683
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1045967
• LogD (pH = 7.4): 1.1044039
• Log P: 1.1045995
• Molar Refractivity: 108.0049 cm^3
• Polarizability: 40.118362 Å^3
• Polar Surface Area: 78.95 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 0.52
• LOG S: -2.44
• Polar Surface Area: 82.71 Å^2