1-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid

• ChemBase编号: 323468
• 分子式: C19H20N4O5
• 平均质量: 384.3859
• 单一同位素质量: 384.14336976
• SMILES: C1(N(C(=O)CCc2cc3c(OCO3)cc2)CCN(c2ncccn2)C1)C(=O)O
• Canonical SMILES: OC(=O)C1CN(CCN1C(=O)CCc1ccc2c(c1)OCO2)c1ncccn1
• InChI: InChI=1S/C19H20N4O5/c24-17(5-3-13-2-4-15-16(10-13)28-12-27-15)23-9-8-22(11-14(23)18(25)26)19-20-6-1-7-21-19/h1-2,4,6-7,10,14H,3,5,8-9,11-12H2,(H,25,26)
• InChIKey: YDACMLAUIJATAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid
• IUPAC传统名: 1-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid
• 别名: 1-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.72865
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.78033453
• LogD (pH = 7.4): -1.9431762
• Log P: 0.8279192
• 摩尔折射率: 98.3379 cm^3
• 极化性: 37.56664 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: 2.16
• LOG S: -3.85
• 极化表面积: 105.09 Å^2
• 可自由旋转的化学键: 5