4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)-1-cycloheptanecarbonylpiperidine

• ChemBase编号: 629549
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: n1n(cc(n1)C(C)(C)C)C1CCN(C(=O)C2CCCCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C(C)(C)C)C1CCCCCC1
• InChI: InChI=1S/C19H32N4O/c1-19(2,3)17-14-23(21-20-17)16-10-12-22(13-11-16)18(24)15-8-6-4-5-7-9-15/h14-16H,4-13H2,1-3H3
• InChIKey: LVFVGJKYICONTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)-1-cycloheptanecarbonylpiperidine
• IUPAC传统名: 4-(4-tert-butyl-1,2,3-triazol-1-yl)-1-cycloheptanecarbonylpiperidine
• 别名: 4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)-1-(cycloheptylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7629023
• LogD (pH = 7.4): 3.762908
• Log P: 3.762908
• 摩尔折射率: 107.1378 cm^3
• 极化性: 37.238182 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: 2.31
• LOG S: -3.6
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3