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

• ChemBase编号: 847684
• 分子式: C16H17FN4O3
• 平均质量: 332.3295832
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 6-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[4-(3-fluorobenzyl)-1-piperazinyl]carbonyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 8.814945
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.73173636
• LogD (pH = 7.4): 0.0779869
• Log P: 0.12703966
• 摩尔折射率: 85.7693 cm^3
• 极化性: 31.96047 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.12
• LOG S: -2.83
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 3