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

• ChemBase编号: 741506
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(=O)NC)Cc1c(C)cccc1
• Canonical SMILES: CNC(=O)CNC(=O)CC1C(=O)NCCN1Cc1ccccc1C
• InChI: InChI=1S/C17H24N4O3/c1-12-5-3-4-6-13(12)11-21-8-7-19-17(24)14(21)9-15(22)20-10-16(23)18-2/h3-6,14H,7-11H2,1-2H3,(H,18,23)(H,19,24)(H,20,22)
• InChIKey: KLZGYGSSQVPWRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.105077
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.0066504
• LogD (pH = 7.4): -0.72537464
• Log P: -0.61034167
• 摩尔折射率: 90.5281 cm^3
• 极化性: 34.95155 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.72
• LOG S: -2.32
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 6