6-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 551996
• Molecular Formular: C17H18N4O5
• Molecular Mass: 358.34862
• Monoisotopic Mass: 358.1277197
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CCN(C(=O)c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C17H18N4O5/c1-26-12-4-2-11(3-5-12)15(23)20-6-8-21(9-7-20)16(24)13-10-14(22)19-17(25)18-13/h2-5,10H,6-9H2,1H3,(H2,18,19,22,25)
• InChIKey: OLHBNLMEEDLOQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 6-{[4-(4-methoxybenzoyl)-1-piperazinyl]carbonyl}-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.813625
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.81694686
• LogD (pH = 7.4): -0.8329876
• Log P: -0.8167379
• Molar Refractivity: 92.3452 cm^3
• Polarizability: 34.317375 Å^3
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.07
• LOG S: -2.21
• Polar Surface Area: 115.57 Å^2
• Rotatable Bonds: 3