ethyl 4-[6-(1-methylpiperidin-4-yl)pyrimidin-4-yl]piperazine-1-carboxylate

• ChemBase编号: 648230
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c1(cc(ncn1)C1CCN(CC1)C)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1ncnc(c1)C1CCN(CC1)C
• InChI: InChI=1S/C17H27N5O2/c1-3-24-17(23)22-10-8-21(9-11-22)16-12-15(18-13-19-16)14-4-6-20(2)7-5-14/h12-14H,3-11H2,1-2H3
• InChIKey: PLRMSZDPUYWNMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5342491
• LogD (pH = 7.4): 0.22660059
• Log P: 1.4203459
• 摩尔折射率: 94.4757 cm^3
• 极化性: 35.52327 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.07
• LOG S: -1.54
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4