1-[3-(2-methoxyphenyl)propanoyl]-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid

• ChemBase编号: 560556
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: C1(N(C(=O)CCc2c(OC)cccc2)CCN(c2ncccn2)C1)C(=O)O
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCN(CC1C(=O)O)c1ncccn1
• InChI: InChI=1S/C19H22N4O4/c1-27-16-6-3-2-5-14(16)7-8-17(24)23-12-11-22(13-15(23)18(25)26)19-20-9-4-10-21-19/h2-6,9-10,15H,7-8,11-13H2,1H3,(H,25,26)
• InChIKey: IHKZUZZDBQTJIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): -0.46426493
• LogD (pH = 7.4): -1.7042502
• Log P: 1.095403
• 摩尔折射率: 99.0342 cm^3
• 极化性: 37.566414 Å^3
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 2.798941
• 质子受体: 7
• 质子供体: 1

Provided by Chembridge

• Log P: 2.21
• LOG S: -3.79
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1