2,6-di-tert-butyl-4-[3-(hydroxymethyl)-4-methylpiperazine-1-carbonyl]phenol

• ChemBase编号: 691221
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: N1(C(=O)c2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)CC(N(CC1)C)CO
• Canonical SMILES: OCC1CN(CCN1C)C(=O)c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
• InChI: InChI=1S/C21H34N2O3/c1-20(2,3)16-10-14(11-17(18(16)25)21(4,5)6)19(26)23-9-8-22(7)15(12-23)13-24/h10-11,15,24-25H,8-9,12-13H2,1-7H3
• InChIKey: FIFVYFHTJIABBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-di-tert-butyl-4-[3-(hydroxymethyl)-4-methylpiperazine-1-carbonyl]phenol
• IUPAC传统名: 2,6-di-tert-butyl-4-[3-(hydroxymethyl)-4-methylpiperazine-1-carbonyl]phenol
• 别名: 2,6-di-tert-butyl-4-{[3-(hydroxymethyl)-4-methylpiperazin-1-yl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 9.735039
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.010361
• LogD (pH = 7.4): 3.186258
• Log P: 3.27457
• 摩尔折射率: 106.2551 cm^3
• 极化性: 40.80401 Å^3
• 极化表面积: 64.01 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: 3.35
• LOG S: -4.12
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4