N-(diphenylmethyl)-2-[2-(1-ethyl-3-oxopiperazin-2-yl)acetamido]acetamide

• ChemBase编号: 635647
• 分子式: C23H28N4O3
• 平均质量: 408.49342
• 单一同位素质量: 408.21614078
• SMILES: C1(C(=O)NCCN1CC)CC(=O)NCC(=O)NC(c1ccccc1)c1ccccc1
• Canonical SMILES: CCN1CCNC(=O)C1CC(=O)NCC(=O)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H28N4O3/c1-2-27-14-13-24-23(30)19(27)15-20(28)25-16-21(29)26-22(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19,22H,2,13-16H2,1H3,(H,24,30)(H,25,28)(H,26,29)
• InChIKey: JQVUJZOAROGZON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(diphenylmethyl)-2-[2-(1-ethyl-3-oxopiperazin-2-yl)acetamido]acetamide
• IUPAC传统名: N-(diphenylmethyl)-2-[2-(1-ethyl-3-oxopiperazin-2-yl)acetamido]acetamide
• 别名: N-{2-[(diphenylmethyl)amino]-2-oxoethyl}-2-(1-ethyl-3-oxopiperazin-2-yl)acetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 3
• Log P: 2.43
• LOG S: -4.25

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.784415
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.35427365
• LogD (pH = 7.4): 0.90815353
• Log P: 1.0172851
• 摩尔折射率: 114.5183 cm^3
• 极化性: 44.59665 Å^3
• 极化表面积: 90.54 Å^2