2-{1-[(5-tert-butyl-2-hydroxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide

• ChemBase编号: 364668
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC)Cc1cc(C(C)(C)C)ccc1O
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1Cc1cc(ccc1O)C(C)(C)C
• InChI: InChI=1S/C18H27N3O3/c1-18(2,3)13-5-6-15(22)12(9-13)11-21-8-7-20-17(24)14(21)10-16(23)19-4/h5-6,9,14,22H,7-8,10-11H2,1-4H3,(H,19,23)(H,20,24)
• InChIKey: HKFKNOAFUUWWME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(5-tert-butyl-2-hydroxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• IUPAC传统名: 2-{1-[(5-tert-butyl-2-hydroxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• 别名: 2-[1-(5-tert-butyl-2-hydroxybenzyl)-3-oxopiperazin-2-yl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 8.974255
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.22347061
• LogD (pH = 7.4): 1.0795758
• Log P: 1.2230111
• 摩尔折射率: 93.3302 cm^3
• 极化性: 36.168613 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.27
• LOG S: -2.59
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5