1-[4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-2-cyclohexylethan-1-one

• ChemBase编号: 434395
• 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)CC2CCCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C(C)(C)C)CC1CCCCC1
• InChI: InChI=1S/C19H32N4O/c1-19(2,3)17-14-23(21-20-17)16-9-11-22(12-10-16)18(24)13-15-7-5-4-6-8-15/h14-16H,4-13H2,1-3H3
• InChIKey: VAHUTHHOEDGRPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-2-cyclohexylethan-1-one
• IUPAC传统名: 1-[4-(4-tert-butyl-1,2,3-triazol-1-yl)piperidin-1-yl]-2-cyclohexylethanone
• 别名: 4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)-1-(cyclohexylacetyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5069366
• LogD (pH = 7.4): 3.5069408
• Log P: 3.5069408
• 摩尔折射率: 107.1119 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.65
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4