1-{4-[4-(2-aminopropan-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: 636200
• 分子式: C21H38N6O
• 平均质量: 390.56602
• 单一同位素质量: 390.31070987
• SMILES: c1(nnn(c1)C1CCN(C(=O)CC2CC(NC(C2)(C)C)(C)C)CC1)C(N)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C(N)(C)C)CC1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C21H38N6O/c1-19(2)12-15(13-20(3,4)24-19)11-18(28)26-9-7-16(8-10-26)27-14-17(23-25-27)21(5,6)22/h14-16,24H,7-13,22H2,1-6H3
• InChIKey: FQXSAMGEADXHQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(2-aminopropan-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-aminopropan-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-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.8823576
• LogD (pH = 7.4): -2.9796534
• Log P: 1.1691837
• 摩尔折射率: 123.3198 cm^3
• 极化性: 44.04885 Å^3
• 极化表面积: 89.07 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: -3.44
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 4