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

• ChemBase编号: 446548
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(nc(c2c3c(ccc2)cccc3)cnn1)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)c1nncc(n1)c1cccc2c1cccc2
• InChI: InChI=1S/C21H22N4O2/c1-2-27-20(26)16-9-6-12-25(14-16)21-23-19(13-22-24-21)18-11-5-8-15-7-3-4-10-17(15)18/h3-5,7-8,10-11,13,16H,2,6,9,12,14H2,1H3
• InChIKey: FXHJLBMRFQYSSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[5-(naphthalen-1-yl)-1,2,4-triazin-3-yl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[5-(naphthalen-1-yl)-1,2,4-triazin-3-yl]piperidine-3-carboxylate
• 别名: ethyl 1-[5-(1-naphthyl)-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): 3.6109915
• LogD (pH = 7.4): 3.611067
• Log P: 3.611068
• 摩尔折射率: 105.9202 cm^3
• 极化性: 42.05371 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: 4.26
• LOG S: -5.49
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 3