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

• ChemBase编号: 757127
• 分子式: C17H19FN4O3
• 平均质量: 346.3561632
• 单一同位素质量: 346.14411871
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C17H19FN4O3/c18-14-3-1-2-12(8-14)11-21-4-6-22(7-5-21)15(23)9-13-10-19-17(25)20-16(13)24/h1-3,8,10H,4-7,9,11H2,(H2,19,20,24,25)
• InChIKey: MYGMPEVYWOGRKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-(2-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-2-oxoethyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[4-(3-fluorobenzyl)-1-piperazinyl]-2-oxoethyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.673703
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8942514
• LogD (pH = 7.4): -0.020724671
• Log P: 0.01929054
• 摩尔折射率: 89.0875 cm^3
• 极化性: 33.786896 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.85
• LOG S: -2.45
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 4