1-{4-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethan-1-one

• ChemBase编号: 762850
• 分子式: C21H37N5O2
• 平均质量: 391.55078
• 单一同位素质量: 391.29472545
• SMILES: c1(nnn(c1)C1CCN(C(=O)CC2CC(NC(C2)(C)C)(C)C)CC1)C(O)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C(O)(C)C)CC1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C21H37N5O2/c1-19(2)12-15(13-20(3,4)23-19)11-18(27)25-9-7-16(8-10-25)26-14-17(22-24-26)21(5,6)28/h14-16,23,28H,7-13H2,1-6H3
• InChIKey: JCWRIZTUYRXRPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethan-1-one
• IUPAC传统名: 1-{4-[4-(2-hydroxypropan-2-yl)-1,2,3-triazol-1-yl]piperidin-1-yl}-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone
• 别名: 2-(1-{1-[(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-2-ol

理论计算性质

JChem

• Acid pKa: 13.691283
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9567248
• LogD (pH = 7.4): -1.5337723
• Log P: 1.2760655
• 摩尔折射率: 121.6623 cm^3
• 极化性: 43.14684 Å^3
• 极化表面积: 83.28 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: 5
• 质子供体: 2
• Log P: 0.1
• LOG S: -3.45
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 4