N-[2-(4-methoxyphenyl)propan-2-yl]-2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 342163
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C1(C(=O)NCCN1CC=C(C)C)CC(=O)NC(c1ccc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)C(NC(=O)CC1N(CCNC1=O)CC=C(C)C)(C)C
• InChI: InChI=1S/C21H31N3O3/c1-15(2)10-12-24-13-11-22-20(26)18(24)14-19(25)23-21(3,4)16-6-8-17(27-5)9-7-16/h6-10,18H,11-14H2,1-5H3,(H,22,26)(H,23,25)
• InChIKey: SKQFHAJGBKVDJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)propan-2-yl]-2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)propan-2-yl]-2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-[1-(4-methoxyphenyl)-1-methylethyl]-2-[1-(3-methyl-2-buten-1-yl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.056852
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9423484
• LogD (pH = 7.4): 1.8419304
• Log P: 1.8822467
• 摩尔折射率: 107.3218 cm^3
• 极化性: 41.59625 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.65
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7