2-[1-(2,2,6,6-tetramethylpiperidin-4-yl)piperidin-3-yl]ethan-1-amine

• ChemBase编号: 743589
• 分子式: C16H33N3
• 平均质量: 267.45332
• 单一同位素质量: 267.26744807
• SMILES: N1(C2CC(NC(C2)(C)C)(C)C)CC(CCC1)CCN
• Canonical SMILES: NCCC1CCCN(C1)C1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C16H33N3/c1-15(2)10-14(11-16(3,4)18-15)19-9-5-6-13(12-19)7-8-17/h13-14,18H,5-12,17H2,1-4H3
• InChIKey: ZZSXGQNNYKRAIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2,6,6-tetramethylpiperidin-4-yl)piperidin-3-yl]ethan-1-amine
• IUPAC传统名: 2-[1-(2,2,6,6-tetramethylpiperidin-4-yl)piperidin-3-yl]ethanamine
• 别名: 2-(2',2',6',6'-tetramethyl-1,4'-bipiperidin-3-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -7.963146
• LogD (pH = 7.4): -5.5630074
• Log P: 1.3445783
• 摩尔折射率: 83.0593 cm^3
• 极化性: 33.36287 Å^3
• 极化表面积: 41.29 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: 2
• Log P: 2.83
• LOG S: -2.56
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 3