ethyl 4-[1-(5-propylpyrimidin-4-yl)piperidin-4-yl]piperazine-1-carboxylate

• ChemBase编号: 437793
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1(N2CCC(N3CCN(C(=O)OCC)CC3)CC2)ncncc1CCC
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCN(CC1)c1ncncc1CCC
• InChI: InChI=1S/C19H31N5O2/c1-3-5-16-14-20-15-21-18(16)23-8-6-17(7-9-23)22-10-12-24(13-11-22)19(25)26-4-2/h14-15,17H,3-13H2,1-2H3
• InChIKey: CZIITAJDXXUKDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-(5-propylpyrimidin-4-yl)piperidin-4-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-(5-propylpyrimidin-4-yl)piperidin-4-yl]piperazine-1-carboxylate
• 别名: ethyl 4-[1-(5-propylpyrimidin-4-yl)piperidin-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): 0.35313836
• LogD (pH = 7.4): 1.9923434
• Log P: 2.2317147
• 摩尔折射率: 103.8522 cm^3
• 极化性: 39.200466 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.06
• LOG S: -2.59
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6