ethyl 4-[1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperazine-1-carboxylate

• ChemBase编号: 428836
• 分子式: C16H26N6O3
• 平均质量: 350.41604
• 单一同位素质量: 350.20663872
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1nnn(c1)CC1CCCNC1
• InChI: InChI=1S/C16H26N6O3/c1-2-25-16(24)21-8-6-20(7-9-21)15(23)14-12-22(19-18-14)11-13-4-3-5-17-10-13/h12-13,17H,2-11H2,1H3
• InChIKey: JJZPOYKMNDOKEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carbonyl]piperazine-1-carboxylate
• 别名: ethyl 4-{[1-(piperidin-3-ylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}piperazine-1-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3309352
• LogD (pH = 7.4): -2.8601296
• Log P: -0.09989855
• 摩尔折射率: 103.3873 cm^3
• 极化性: 35.030533 Å^3
• 极化表面积: 92.59 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: 1
• Log P: 0.05
• LOG S: -3.11
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 5