2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-[2-(2,4,6-trimethylphenoxy)ethyl]acetamide

• ChemBase编号: 623777
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCOc1c(cc(cc1C)C)C)CC(C)C
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)NCCOc1c(C)cc(cc1C)C)C
• InChI: InChI=1S/C21H33N3O3/c1-14(2)13-24-8-6-23-21(26)18(24)12-19(25)22-7-9-27-20-16(4)10-15(3)11-17(20)5/h10-11,14,18H,6-9,12-13H2,1-5H3,(H,22,25)(H,23,26)
• InChIKey: JYTTVLVSIREHEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-[2-(2,4,6-trimethylphenoxy)ethyl]acetamide
• IUPAC传统名: 2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-[2-(2,4,6-trimethylphenoxy)ethyl]acetamide
• 别名: 2-(1-isobutyl-3-oxo-2-piperazinyl)-N-[2-(mesityloxy)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.087235
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.76272583
• LogD (pH = 7.4): 2.3698194
• Log P: 2.685664
• 摩尔折射率: 107.4908 cm^3
• 极化性: 41.614216 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.39
• LOG S: -3.98
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8