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

• ChemBase编号: 543631
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C(C1N(Cc2c(C)cccc2)CCNC1=O)C(=O)N(Cc1ccccc1)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1ccccc1C)Cc1ccccc1
• InChI: InChI=1S/C23H29N3O2/c1-3-25(16-19-10-5-4-6-11-19)22(27)15-21-23(28)24-13-14-26(21)17-20-12-8-7-9-18(20)2/h4-12,21H,3,13-17H2,1-2H3,(H,24,28)
• InChIKey: BRMNTWHJTNNVGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.390539
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4662529
• LogD (pH = 7.4): 2.699347
• Log P: 2.7998986
• 摩尔折射率: 111.9825 cm^3
• 极化性: 43.31944 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 3.98
• LOG S: -1.47
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6