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

• ChemBase编号: 393427
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(nc(cnn1)c1ccccc1)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)Nc1nncc(n1)c1ccccc1
• InChI: InChI=1S/C17H21N5O2/c1-2-24-17(23)22-10-8-14(9-11-22)19-16-20-15(12-18-21-16)13-6-4-3-5-7-13/h3-7,12,14H,2,8-11H2,1H3,(H,19,20,21)
• InChIKey: IQMSRKOPZQYJDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.424956
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4842818
• LogD (pH = 7.4): 1.4844029
• Log P: 1.4844049
• 摩尔折射率: 93.5841 cm^3
• 极化性: 35.651913 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: 2.77
• LOG S: -5.03
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 3