ethyl 2-(piperidin-4-yl)pyrimidine-5-carboxylate

• ChemBase编号: 803794
• 分子式: C12H17N3O2
• 平均质量: 235.28228
• 单一同位素质量: 235.1320768
• SMILES: c1(cnc(nc1)C1CCNCC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc(nc1)C1CCNCC1
• InChI: InChI=1S/C12H17N3O2/c1-2-17-12(16)10-7-14-11(15-8-10)9-3-5-13-6-4-9/h7-9,13H,2-6H2,1H3
• InChIKey: BKXMJHHCTWXACP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(piperidin-4-yl)pyrimidine-5-carboxylate
• IUPAC传统名: ethyl 2-(piperidin-4-yl)pyrimidine-5-carboxylate
• 别名: ETHYL 2-PIPERIDIN-4-YLPYRIMIDINE-5-CARBOXYLATE

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3492699
• LogD (pH = 7.4): -1.4214466
• Log P: 0.9762057
• 摩尔折射率: 64.5522 cm^3
• 极化性: 24.747967 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%