3-({[1-(2,2,6,6-tetramethylpiperidin-4-yl)piperidin-3-yl]oxy}methyl)pyridine

• ChemBase编号: 758672
• 分子式: C20H33N3O
• 平均质量: 331.49552
• 单一同位素质量: 331.26236269
• SMILES: N1(C2CC(NC(C2)(C)C)(C)C)CC(OCc2cnccc2)CCC1
• Canonical SMILES: CC1(C)CC(CC(N1)(C)C)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C20H33N3O/c1-19(2)11-17(12-20(3,4)22-19)23-10-6-8-18(14-23)24-15-16-7-5-9-21-13-16/h5,7,9,13,17-18,22H,6,8,10-12,14-15H2,1-4H3
• InChIKey: LSLRTFMXGCNZLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[1-(2,2,6,6-tetramethylpiperidin-4-yl)piperidin-3-yl]oxy}methyl)pyridine
• IUPAC传统名: 3-({[1-(2,2,6,6-tetramethylpiperidin-4-yl)piperidin-3-yl]oxy}methyl)pyridine
• 别名: 2',2',6',6'-tetramethyl-3-(pyridin-3-ylmethoxy)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9411647
• LogD (pH = 7.4): -1.8944516
• Log P: 2.1536207
• 摩尔折射率: 98.9689 cm^3
• 极化性: 39.354298 Å^3
• 极化表面积: 37.39 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: 4
• 质子供体: 1
• Log P: 3.26
• LOG S: -2.09
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 4