N-(2-methoxyethyl)-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 833533
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCOC)Cc1c(C)cccc1
• Canonical SMILES: COCCNC(=O)CC1C(=O)NCCN1Cc1ccccc1C
• InChI: InChI=1S/C17H25N3O3/c1-13-5-3-4-6-14(13)12-20-9-7-19-17(22)15(20)11-16(21)18-8-10-23-2/h3-6,15H,7-12H2,1-2H3,(H,18,21)(H,19,22)
• InChIKey: YFSDCFZXUAZYDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-(2-methoxyethyl)-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-(2-methoxyethyl)-2-[1-(2-methylbenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.314646
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9183727
• LogD (pH = 7.4): 0.34006378
• Log P: 0.44796607
• 摩尔折射率: 88.7681 cm^3
• 极化性: 34.420536 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: 1.64
• LOG S: -0.37
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6