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

• ChemBase编号: 345306
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1nnn(c1)CCc1ccccc1
• InChI: InChI=1S/C18H23N5O3/c1-2-26-18(25)22-12-10-21(11-13-22)17(24)16-14-23(20-19-16)9-8-15-6-4-3-5-7-15/h3-7,14H,2,8-13H2,1H3
• InChIKey: XUEBZQPWEAPOKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.76732
• LogD (pH = 7.4): 1.7673202
• Log P: 1.7673202
• 摩尔折射率: 107.8793 cm^3
• 极化性: 36.34071 Å^3
• 极化表面积: 80.56 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: 0
• Log P: 1.92
• LOG S: -4.33
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 4