N-[2-(2-methoxyphenyl)ethyl]-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide

• ChemBase编号: 550617
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: C1(C(=O)NCCN1CCCc1ccccc1)CC(=O)NCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCNC(=O)CC1N(CCNC1=O)CCCc1ccccc1
• InChI: InChI=1S/C24H31N3O3/c1-30-22-12-6-5-11-20(22)13-14-25-23(28)18-21-24(29)26-15-17-27(21)16-7-10-19-8-3-2-4-9-19/h2-6,8-9,11-12,21H,7,10,13-18H2,1H3,(H,25,28)(H,26,29)
• InChIKey: MGMSVRALUUBTKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methoxyphenyl)ethyl]-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-[2-(2-methoxyphenyl)ethyl]-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide
• 别名: N-[2-(2-methoxyphenyl)ethyl]-2-[3-oxo-1-(3-phenylpropyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.07099
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9824787
• LogD (pH = 7.4): 2.399845
• Log P: 2.570213
• 摩尔折射率: 117.8702 cm^3
• 极化性: 45.835194 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 3.66
• LOG S: -3.17
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 9