N-{3-[2-benzyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-3-oxopropyl}acetamide

• ChemBase编号: 405195
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: N1(C(=O)CN(C(C1)Cc1ccccc1)C(=O)CCNC(=O)C)c1c(C)cccc1
• Canonical SMILES: CC(=O)NCCC(=O)N1CC(=O)N(CC1Cc1ccccc1)c1ccccc1C
• InChI: InChI=1S/C23H27N3O3/c1-17-8-6-7-11-21(17)26-15-20(14-19-9-4-3-5-10-19)25(16-23(26)29)22(28)12-13-24-18(2)27/h3-11,20H,12-16H2,1-2H3,(H,24,27)
• InChIKey: JTXAYMQAQVMQPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[2-benzyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-3-oxopropyl}acetamide
• IUPAC传统名: N-{3-[2-benzyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-3-oxopropyl}acetamide
• 别名: N-{3-[2-benzyl-4-(2-methylphenyl)-5-oxo-1-piperazinyl]-3-oxopropyl}acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.098358
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7399423
• LogD (pH = 7.4): 1.7399424
• Log P: 1.7399424
• 摩尔折射率: 111.35 cm^3
• 极化性: 42.987064 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.9
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6