1-{1-[(5-tert-butyl-2-hydroxyphenyl)methyl]piperidin-4-yl}piperidin-3-ol

• ChemBase编号: 726582
• 分子式: C21H34N2O2
• 平均质量: 346.50686
• 单一同位素质量: 346.26202834
• SMILES: N1(C2CCN(Cc3cc(C(C)(C)C)ccc3O)CC2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)Cc1cc(ccc1O)C(C)(C)C
• InChI: InChI=1S/C21H34N2O2/c1-21(2,3)17-6-7-20(25)16(13-17)14-22-11-8-18(9-12-22)23-10-4-5-19(24)15-23/h6-7,13,18-19,24-25H,4-5,8-12,14-15H2,1-3H3
• InChIKey: GNAGTJIQVCWMGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(5-tert-butyl-2-hydroxyphenyl)methyl]piperidin-4-yl}piperidin-3-ol
• IUPAC传统名: 1-{1-[(5-tert-butyl-2-hydroxyphenyl)methyl]piperidin-4-yl}piperidin-3-ol
• 别名: 1'-(5-tert-butyl-2-hydroxybenzyl)-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 8.802248
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3115788
• LogD (pH = 7.4): 0.30786934
• Log P: 1.7143178
• 摩尔折射率: 104.2021 cm^3
• 极化性: 40.699326 Å^3
• 极化表面积: 46.94 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: 2
• Log P: 2.85
• LOG S: -2.57
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 4