methyl 1-[1-(2-cyclohexylethyl)-1H-1,2,3-triazole-4-carbonyl]piperidine-4-carboxylate

• ChemBase编号: 563055
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(nnn(c1)CCC1CCCCC1)C(=O)N1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)c1nnn(c1)CCC1CCCCC1
• InChI: InChI=1S/C18H28N4O3/c1-25-18(24)15-8-10-21(11-9-15)17(23)16-13-22(20-19-16)12-7-14-5-3-2-4-6-14/h13-15H,2-12H2,1H3
• InChIKey: OYTRFXACYVMQNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[1-(2-cyclohexylethyl)-1H-1,2,3-triazole-4-carbonyl]piperidine-4-carboxylate
• IUPAC传统名: methyl 1-[1-(2-cyclohexylethyl)-1,2,3-triazole-4-carbonyl]piperidine-4-carboxylate
• 别名: methyl 1-{[1-(2-cyclohexylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-piperidinecarboxylate

理论计算性质

JChem

• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4039755
• LogD (pH = 7.4): 2.4039757
• Log P: 2.4039757
• 摩尔折射率: 105.3922 cm^3
• 极化性: 36.0059 Å^3

Provided by Chembridge

• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 1.62
• LOG S: -4.33