2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetic acid

• ChemBase编号: 365475
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c1(N2CCN(C(c3cc4c(OCCO4)cc3)C(=O)O)CC2)ncccn1
• Canonical SMILES: OC(=O)C(c1ccc2c(c1)OCCO2)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H20N4O4/c23-17(24)16(13-2-3-14-15(12-13)26-11-10-25-14)21-6-8-22(9-7-21)18-19-4-1-5-20-18/h1-5,12,16H,6-11H2,(H,23,24)
• InChIKey: OEQGUXMXKHIFTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetic acid
• IUPAC传统名: 2,3-dihydro-1,4-benzodioxin-6-yl[4-(pyrimidin-2-yl)piperazin-1-yl]acetic acid
• 别名: 2,3-dihydro-1,4-benzodioxin-6-yl(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 2.6853504
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.809
• LogD (pH = 7.4): -1.7645358
• Log P: -0.6635432
• 摩尔折射率: 94.5469 cm^3
• 极化性: 35.98638 Å^3
• 极化表面积: 88.02 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: 7
• 质子供体: 1
• Log P: 2.36
• LOG S: -5.88
• 极化表面积: 88.02 Å^2
• 可自由旋转的化学键: 4