6-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 847684
• Molecular Formular: C16H17FN4O3
• Molecular Mass: 332.3295832
• Monoisotopic Mass: 332.12846864
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C16H17FN4O3/c17-12-3-1-2-11(8-12)10-20-4-6-21(7-5-20)15(23)13-9-14(22)19-16(24)18-13/h1-3,8-9H,4-7,10H2,(H2,18,19,22,24)
• InChIKey: HQMUUSGDZDQRGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.814945
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.73173636
• LogD (pH = 7.4): 0.0779869
• Log P: 0.12703966
• Molar Refractivity: 85.7693 cm^3
• Polarizability: 31.96047 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.12
• LOG S: -2.83
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 3