ethyl 4-[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]piperazine-1-carboxylate

• ChemBase编号: 773207
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: c1(N2CCC(N3CCN(C(=O)OCC)CC3)CC2)cc(ncn1)OC
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCN(CC1)c1ncnc(c1)OC
• InChI: InChI=1S/C17H27N5O3/c1-3-25-17(23)22-10-8-20(9-11-22)14-4-6-21(7-5-14)15-12-16(24-2)19-13-18-15/h12-14H,3-11H2,1-2H3
• InChIKey: JEJAGXRXZBKREY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]piperazine-1-carboxylate
• 别名: ethyl 4-[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]piperazine-1-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.5034898
• LogD (pH = 7.4): 1.046609
• Log P: 1.2659422
• 摩尔折射率: 96.3857 cm^3
• 极化性: 36.305264 Å^3
• 极化表面积: 71.03 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: 6
• 质子供体: 0
• Log P: 1.34
• LOG S: -1.88
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 5