5-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 859837
• Molecular Formular: C17H20N4O4
• Molecular Mass: 344.3651
• Monoisotopic Mass: 344.14845514
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]c1=O)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C17H20N4O4/c22-15-14(12-18-17(24)19-15)16(23)21-8-6-20(7-9-21)10-11-25-13-4-2-1-3-5-13/h1-5,12H,6-11H2,(H2,18,19,22,24)
• InChIKey: OPGSVQAWWPQSBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-{[4-(2-phenoxyethyl)-1-piperazinyl]carbonyl}-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.976398
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4155695
• LogD (pH = 7.4): -0.23696168
• Log P: -0.13646922
• Molar Refractivity: 90.2615 cm^3
• Polarizability: 34.77122 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.1
• LOG S: -3.11
• Polar Surface Area: 98.5 Å^2
• Rotatable Bonds: 5