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

• ChemBase编号: 542072
• 分子式: C17H28N6O3
• 平均质量: 364.44262
• 单一同位素质量: 364.22228879
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1nnn(c1)CC1CCCNC1
• InChI: InChI=1S/C17H28N6O3/c1-2-26-17(25)22-8-5-14(6-9-22)19-16(24)15-12-23(21-20-15)11-13-4-3-7-18-10-13/h12-14,18H,2-11H2,1H3,(H,19,24)
• InChIKey: STBJLCMGFHAEPR-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-amido]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-amido]piperidine-1-carboxylate
• 别名: ethyl 4-({[1-(piperidin-3-ylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}amino)piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 11.854727
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3748972
• LogD (pH = 7.4): -2.9033904
• Log P: -0.27884722
• 摩尔折射率: 107.8916 cm^3
• 极化性: 36.85938 Å^3
• 极化表面积: 101.38 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: 6
• 质子供体: 2
• Log P: -0.21
• LOG S: -2.98
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6