methyl 1-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)piperidine-2-carboxylate

• ChemBase编号: 377687
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: c1(C(=O)N2C(C(=O)OC)CCCC2)nnn(c1)C1CCCCC1
• Canonical SMILES: COC(=O)C1CCCCN1C(=O)c1nnn(c1)C1CCCCC1
• InChI: InChI=1S/C16H24N4O3/c1-23-16(22)14-9-5-6-10-19(14)15(21)13-11-20(18-17-13)12-7-3-2-4-8-12/h11-12,14H,2-10H2,1H3
• InChIKey: XZNMEQMZRADGES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.189543
• LogD (pH = 7.4): 2.189543
• Log P: 2.189543
• 摩尔折射率: 95.5734 cm^3
• 极化性: 32.343754 Å^3
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.5
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 3