methyl 1-(4-methoxypyrimidin-2-yl)piperidine-4-carboxylate

• ChemBase编号: 285268
• 分子式: C12H17N3O3
• 平均质量: 251.28168
• 单一同位素质量: 251.12699142
• SMILES: n1c(N2CCC(C(=O)OC)CC2)nccc1OC
• Canonical SMILES: COC(=O)C1CCN(CC1)c1nccc(n1)OC
• InChI: InChI=1S/C12H17N3O3/c1-17-10-3-6-13-12(14-10)15-7-4-9(5-8-15)11(16)18-2/h3,6,9H,4-5,7-8H2,1-2H3
• InChIKey: IOEUQRWCCZGXKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(4-methoxypyrimidin-2-yl)piperidine-4-carboxylate
• IUPAC传统名: methyl 1-(4-methoxypyrimidin-2-yl)piperidine-4-carboxylate
• 别名: methyl 1-(4-methoxypyrimidin-2-yl)piperidine-4-carboxylate

登记号

• MDL号: MFCD15482209
• PubChem SID: 180670799
• PubChem CID: 26436414

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4422659
• LogD (pH = 7.4): 1.4916856
• Log P: 1.4923563
• 摩尔折射率: 67.0246 cm^3
• 极化性: 25.183035 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.072

产品相关信息

• 纯度: 95%