ethyl 4-{1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-amido}piperidine-1-carboxylate

• ChemBase编号: 538531
• 分子式: C17H29N7O3
• 平均质量: 379.45726
• 单一同位素质量: 379.23318782
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C17H29N7O3/c1-2-27-17(26)23-7-3-14(4-8-23)19-16(25)15-13-24(21-20-15)12-11-22-9-5-18-6-10-22/h13-14,18H,2-12H2,1H3,(H,19,25)
• InChIKey: UEOLCAOVMGXGIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-amido}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-amido}piperidine-1-carboxylate
• 别名: ethyl 4-({[1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}amino)piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 11.840799
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.9537568
• LogD (pH = 7.4): -2.631266
• Log P: -0.80708754
• 摩尔折射率: 111.7905 cm^3
• 极化性: 38.38874 Å^3
• 极化表面积: 104.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -1.2
• LOG S: -2.25
• 极化表面积: 104.62 Å^2
• 可自由旋转的化学键: 7