N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-2,2,6,6-tetramethylpiperidin-4-amine

• ChemBase编号: 550891
• 分子式: C15H29N5
• 平均质量: 279.42426
• 单一同位素质量: 279.24229595
• SMILES: c1(ncnn1CC)C(NC1CC(NC(C1)(C)C)(C)C)C
• Canonical SMILES: CCn1ncnc1C(NC1CC(C)(C)NC(C1)(C)C)C
• InChI: InChI=1S/C15H29N5/c1-7-20-13(16-10-17-20)11(2)18-12-8-14(3,4)19-15(5,6)9-12/h10-12,18-19H,7-9H2,1-6H3
• InChIKey: SIZAMTUQPJFCIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-2,2,6,6-tetramethylpiperidin-4-amine
• IUPAC传统名: N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-2,2,6,6-tetramethylpiperidin-4-amine
• 别名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-2,2,6,6-tetramethylpiperidin-4-amine

理论计算性质

Provided by Chembridge

• LOG S: -1.96
• 极化表面积: 54.77 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 2.03

JChem

• 摩尔折射率: 94.2234 cm^3
• 极化性: 32.4375 Å^3
• 极化表面积: 54.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8555996
• LogD (pH = 7.4): -1.6444174
• Log P: 1.3097353