5-{2-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 755439
• Molecular Formular: C18H20N4O5
• Molecular Mass: 372.3752
• Monoisotopic Mass: 372.14336976
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CCN(C(=O)c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C18H20N4O5/c1-27-14-4-2-12(3-5-14)17(25)22-8-6-21(7-9-22)15(23)10-13-11-19-18(26)20-16(13)24/h2-5,11H,6-10H2,1H3,(H2,19,20,24,26)
• InChIKey: XZPIQCJYUDFHTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-{2-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl}-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-{2-[4-(4-methoxybenzoyl)-1-piperazinyl]-2-oxoethyl}-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.673493
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.92451596
• LogD (pH = 7.4): -0.9267681
• Log P: -0.924487
• Molar Refractivity: 95.6634 cm^3
• Polarizability: 36.14266 Å^3
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.1
• LOG S: -3.14
• Polar Surface Area: 115.57 Å^2
• Rotatable Bonds: 4