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

• ChemBase编号: 506911
• 分子式: C17H19ClN4O2
• 平均质量: 346.81136
• 单一同位素质量: 346.11965355
• SMILES: c1(nc(c2ccc(cc2)Cl)cnn1)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)c1nncc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H19ClN4O2/c1-2-24-16(23)13-4-3-9-22(11-13)17-20-15(10-19-21-17)12-5-7-14(18)8-6-12/h5-8,10,13H,2-4,9,11H2,1H3
• InChIKey: CMAPYYBMKYKFFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2255268
• LogD (pH = 7.4): 3.2256346
• Log P: 3.2256358
• 摩尔折射率: 94.2748 cm^3
• 极化性: 36.389263 Å^3
• 极化表面积: 68.21 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: 0
• Log P: 3.8
• LOG S: -5.12
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 3