ethyl 4-{[5-(naphthalen-2-yl)-1,2,4-triazin-3-yl]amino}piperidine-1-carboxylate

• ChemBase编号: 644638
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(nc(c2cc3c(cc2)cccc3)cnn1)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)Nc1nncc(n1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H23N5O2/c1-2-28-21(27)26-11-9-18(10-12-26)23-20-24-19(14-22-25-20)17-8-7-15-5-3-4-6-16(15)13-17/h3-8,13-14,18H,2,9-12H2,1H3,(H,23,24,25)
• InChIKey: JQTGWTSXDQQCKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[5-(naphthalen-2-yl)-1,2,4-triazin-3-yl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[5-(naphthalen-2-yl)-1,2,4-triazin-3-yl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-{[5-(2-naphthyl)-1,2,4-triazin-3-yl]amino}-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.423602
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4737678
• LogD (pH = 7.4): 2.4738798
• Log P: 2.4738817
• 摩尔折射率: 110.0343 cm^3
• 极化性: 43.172874 Å^3
• 极化表面积: 80.24 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: 5
• 质子供体: 1
• Log P: 3.94
• LOG S: -6.23
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 3