2-tert-butyl-6-[(3,4-dimethylpiperazin-1-yl)methyl]phenol

• ChemBase编号: 591490
• 分子式: C17H28N2O
• 平均质量: 276.41702
• 单一同位素质量: 276.22016353
• SMILES: c1(c(CN2CC(N(CC2)C)C)cccc1C(C)(C)C)O
• Canonical SMILES: CN1CCN(CC1C)Cc1cccc(c1O)C(C)(C)C
• InChI: InChI=1S/C17H28N2O/c1-13-11-19(10-9-18(13)5)12-14-7-6-8-15(16(14)20)17(2,3)4/h6-8,13,20H,9-12H2,1-5H3
• InChIKey: BBTCAQFPANWOHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-6-[(3,4-dimethylpiperazin-1-yl)methyl]phenol
• IUPAC传统名: 2-tert-butyl-6-[(3,4-dimethylpiperazin-1-yl)methyl]phenol
• 别名: 2-tert-butyl-6-[(3,4-dimethylpiperazin-1-yl)methyl]phenol

理论计算性质

JChem

• Acid pKa: 9.589794
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2838311
• LogD (pH = 7.4): 1.9230895
• Log P: 2.9677904
• 摩尔折射率: 85.7164 cm^3
• 极化性: 33.46262 Å^3
• 极化表面积: 26.71 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: 1
• Log P: 2.37
• LOG S: -1.65
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3