1-(3,5-dimethoxybenzoyl)-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid

• ChemBase编号: 381168
• 分子式: C18H20N4O5
• 平均质量: 372.3752
• 单一同位素质量: 372.14336976
• SMILES: N1(C(CN(c2ncccn2)CC1)C(=O)O)C(=O)c1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)N1CCN(CC1C(=O)O)c1ncccn1
• InChI: InChI=1S/C18H20N4O5/c1-26-13-8-12(9-14(10-13)27-2)16(23)22-7-6-21(11-15(22)17(24)25)18-19-4-3-5-20-18/h3-5,8-10,15H,6-7,11H2,1-2H3,(H,24,25)
• InChIKey: BHIXHPQJYYYDMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethoxybenzoyl)-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid
• IUPAC传统名: 1-(3,5-dimethoxybenzoyl)-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid
• 别名: 1-(3,5-dimethoxybenzoyl)-4-pyrimidin-2-ylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.6750627
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.2290816
• LogD (pH = 7.4): -2.3212116
• Log P: 0.42401513
• 摩尔折射率: 96.845 cm^3
• 极化性: 36.24625 Å^3
• 极化表面积: 105.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.44
• 极化表面积: 105.09 Å^2
• 可自由旋转的化学键: 5