methyl 4-{4-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]piperazin-1-yl}benzoate

• ChemBase编号: 371960
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c1(=O)n(CC(=O)N2CCN(c3ccc(C(=O)OC)cc3)CC2)cccn1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)Cn1cccnc1=O
• InChI: InChI=1S/C18H20N4O4/c1-26-17(24)14-3-5-15(6-4-14)20-9-11-21(12-10-20)16(23)13-22-8-2-7-19-18(22)25/h2-8H,9-13H2,1H3
• InChIKey: NLZVXXCLESGTTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{4-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]piperazin-1-yl}benzoate
• IUPAC传统名: methyl 4-{4-[2-(2-oxopyrimidin-1-yl)acetyl]piperazin-1-yl}benzoate
• 别名: methyl 4-{4-[(2-oxo-1(2H)-pyrimidinyl)acetyl]-1-piperazinyl}benzoate

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 0.41
• LOG S: -2.15
• 极化表面积: 84.74 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 16.21207
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4373465
• LogD (pH = 7.4): 0.4373788
• Log P: 0.43737918
• 摩尔折射率: 96.2496 cm^3
• 极化性: 35.80835 Å^3
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 5