ethyl 2-[4-(2,2,6,6-tetramethylpiperidin-4-yl)piperazin-1-yl]pyridine-3-carboxylate

• ChemBase编号: 533576
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: c1(c(C(=O)OCC)cccn1)N1CCN(C2CC(NC(C2)(C)C)(C)C)CC1
• Canonical SMILES: CCOC(=O)c1cccnc1N1CCN(CC1)C1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C21H34N4O2/c1-6-27-19(26)17-8-7-9-22-18(17)25-12-10-24(11-13-25)16-14-20(2,3)23-21(4,5)15-16/h7-9,16,23H,6,10-15H2,1-5H3
• InChIKey: ITIVUZFSNYJYHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[4-(2,2,6,6-tetramethylpiperidin-4-yl)piperazin-1-yl]pyridine-3-carboxylate
• IUPAC传统名: ethyl 2-[4-(2,2,6,6-tetramethylpiperidin-4-yl)piperazin-1-yl]pyridine-3-carboxylate
• 别名: ethyl 2-[4-(2,2,6,6-tetramethylpiperidin-4-yl)piperazin-1-yl]nicotinate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2725718
• LogD (pH = 7.4): -0.44358018
• Log P: 2.7035408
• 摩尔折射率: 109.7376 cm^3
• 极化性: 42.369125 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.19
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5