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

• ChemBase编号: 852342
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCN(C)C)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CCNC(=O)C1CC(=O)NCCN(C)C
• InChI: InChI=1S/C18H28N4O3/c1-21(2)10-8-19-17(23)12-15-18(24)20-9-11-22(15)13-14-6-4-5-7-16(14)25-3/h4-7,15H,8-13H2,1-3H3,(H,19,23)(H,20,24)
• InChIKey: QKOHTKSXRSOCPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.202588
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6978114
• LogD (pH = 7.4): -1.315855
• Log P: -0.15750656
• 摩尔折射率: 97.1657 cm^3
• 极化性: 37.847218 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.62
• LOG S: -2.52
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 8