2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[5-(morpholin-4-yl)pentyl]acetamide

• ChemBase编号: 413186
• 分子式: C23H36N4O3
• 平均质量: 416.55694
• 单一同位素质量: 416.27874103
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCCCN1CCOCC1)Cc1c(C)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1C)NCCCCCN1CCOCC1
• InChI: InChI=1S/C23H36N4O3/c1-19-7-3-4-8-20(19)18-27-12-10-25-23(29)21(27)17-22(28)24-9-5-2-6-11-26-13-15-30-16-14-26/h3-4,7-8,21H,2,5-6,9-18H2,1H3,(H,24,28)(H,25,29)
• InChIKey: RPYIUDQNUBOVPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[5-(morpholin-4-yl)pentyl]acetamide
• IUPAC传统名: 2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[5-(morpholin-4-yl)pentyl]acetamide
• 别名: 2-[1-(2-methylbenzyl)-3-oxo-2-piperazinyl]-N-[5-(4-morpholinyl)pentyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.366563
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.252882
• LogD (pH = 7.4): 0.71731305
• Log P: 1.3169767
• 摩尔折射率: 118.9292 cm^3
• 极化性: 46.261063 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.41
• LOG S: -0.57
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 10