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

• ChemBase ID: 519399
• Molecular Formular: C16H17ClN4O3
• Molecular Mass: 348.78418
• Monoisotopic Mass: 348.0989181
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCN(CC1)C(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C16H17ClN4O3/c17-12-3-1-11(2-4-12)10-20-5-7-21(8-6-20)15(23)13-9-14(22)19-16(24)18-13/h1-4,9H,5-8,10H2,(H2,18,19,22,24)
• InChIKey: SLHILAXRSOMPFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -0.11121358
• LogD (pH = 7.4): 0.5507463
• Log P: 0.58838236
• Molar Refractivity: 90.3577 cm^3
• Polarizability: 34.1383 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 8.814476
• H Acceptors: 4
• H Donor: 2

供应商提供(Chembridge)

• Log P: 0.42
• LOG S: -2.1
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 2