ethyl 2-[4-(3-methylpyridin-2-yl)piperazin-1-yl]acetate

• ChemBase编号: 722784
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: N1(c2ncccc2C)CCN(CC(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)CN1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C14H21N3O2/c1-3-19-13(18)11-16-7-9-17(10-8-16)14-12(2)5-4-6-15-14/h4-6H,3,7-11H2,1-2H3
• InChIKey: ITWHMSAAOQPCRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[4-(3-methylpyridin-2-yl)piperazin-1-yl]acetate
• IUPAC传统名: ethyl 2-[4-(3-methylpyridin-2-yl)piperazin-1-yl]acetate
• 别名: ethyl [4-(3-methylpyridin-2-yl)piperazin-1-yl]acetate

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -1.98
• 极化表面积: 45.67 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.93595153
• LogD (pH = 7.4): 1.772843
• Log P: 1.799301
• 摩尔折射率: 75.3368 cm^3
• 极化性: 28.632019 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5