4-(4-cyclohexyl-1H-1,2,3-triazol-1-yl)-1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidine

• ChemBase编号: 596198
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: C1(C(C1C(=O)N1CCC(n2nnc(c2)C2CCCCC2)CC1)(C)C)(C)C
• Canonical SMILES: O=C(C1C(C1(C)C)(C)C)N1CCC(CC1)n1nnc(c1)C1CCCCC1
• InChI: InChI=1S/C21H34N4O/c1-20(2)18(21(20,3)4)19(26)24-12-10-16(11-13-24)25-14-17(22-23-25)15-8-6-5-7-9-15/h14-16,18H,5-13H2,1-4H3
• InChIKey: AASZFEAHBZCVGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4727254
• LogD (pH = 7.4): 3.4727314
• Log P: 3.4727316
• 摩尔折射率: 114.281 cm^3
• 极化性: 40.19285 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.47
• LOG S: -4.78
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3