4-{[3-(4-tert-butylbenzoyl)piperidin-1-yl]methyl}-2,6-dimethoxyphenol

• ChemBase编号: 392488
• 分子式: C25H33NO4
• 平均质量: 411.53382
• 单一同位素质量: 411.24095854
• SMILES: c1(c(cc(cc1OC)CN1CC(C(=O)c2ccc(C(C)(C)C)cc2)CCC1)OC)O
• Canonical SMILES: COc1cc(CN2CCCC(C2)C(=O)c2ccc(cc2)C(C)(C)C)cc(c1O)OC
• InChI: InChI=1S/C25H33NO4/c1-25(2,3)20-10-8-18(9-11-20)23(27)19-7-6-12-26(16-19)15-17-13-21(29-4)24(28)22(14-17)30-5/h8-11,13-14,19,28H,6-7,12,15-16H2,1-5H3
• InChIKey: AWHPVVQJIDGCTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(4-tert-butylbenzoyl)piperidin-1-yl]methyl}-2,6-dimethoxyphenol
• IUPAC传统名: 4-{[3-(4-tert-butylbenzoyl)piperidin-1-yl]methyl}-2,6-dimethoxyphenol
• 别名: (4-tert-butylphenyl)[1-(4-hydroxy-3,5-dimethoxybenzyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 9.33994
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.819652
• LogD (pH = 7.4): 4.4528775
• Log P: 4.6738453
• 摩尔折射率: 120.2189 cm^3
• 极化性: 46.590427 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.92
• LOG S: -4.37
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5