ethyl 4-[5-(4-cyclohexylphenyl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate

• ChemBase编号: 475631
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: c1(nc(c2ccc(cc2)C2CCCCC2)cnn1)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nncc(n1)c1ccc(cc1)C1CCCCC1
• InChI: InChI=1S/C22H29N5O2/c1-2-29-22(28)27-14-12-26(13-15-27)21-24-20(16-23-25-21)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h8-11,16-17H,2-7,12-15H2,1H3
• InChIKey: QSONNDLVHQJZLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[5-(4-cyclohexylphenyl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[5-(4-cyclohexylphenyl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
• 别名: ethyl 4-[5-(4-cyclohexylphenyl)-1,2,4-triazin-3-yl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.054866
• LogD (pH = 7.4): 4.054972
• Log P: 4.054973
• 摩尔折射率: 114.6095 cm^3
• 极化性: 44.050705 Å^3
• 极化表面积: 71.45 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: 4.53
• LOG S: -6.75
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 3