methyl 1-[5-(4-cyclohexylphenyl)-1,2,4-triazin-3-yl]piperidine-4-carboxylate

• ChemBase编号: 618237
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(nc(c2ccc(cc2)C2CCCCC2)cnn1)N1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)c1nncc(n1)c1ccc(cc1)C1CCCCC1
• InChI: InChI=1S/C22H28N4O2/c1-28-21(27)19-11-13-26(14-12-19)22-24-20(15-23-25-22)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h7-10,15-16,19H,2-6,11-14H2,1H3
• InChIKey: AMELMDDRTHWGBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.223751
• LogD (pH = 7.4): 4.2238636
• Log P: 4.223865
• 摩尔折射率: 111.067 cm^3
• 极化性: 42.91767 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: 4.58
• LOG S: -6.42
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 4