2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(3-phenylpropyl)acetamide

• ChemBase编号: 824228
• 分子式: C24H31N3O4
• 平均质量: 425.52064
• 单一同位素质量: 425.23145649
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCc1ccccc1)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CN1CCNC(=O)C1CC(=O)NCCCc1ccccc1
• InChI: InChI=1S/C24H31N3O4/c1-30-21-12-6-11-19(23(21)31-2)17-27-15-14-26-24(29)20(27)16-22(28)25-13-7-10-18-8-4-3-5-9-18/h3-6,8-9,11-12,20H,7,10,13-17H2,1-2H3,(H,25,28)(H,26,29)
• InChIKey: NYCKQSCBOWYIQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(3-phenylpropyl)acetamide
• IUPAC传统名: 2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(3-phenylpropyl)acetamide
• 别名: 2-[1-(2,3-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-(3-phenylpropyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.905157
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7099806
• LogD (pH = 7.4): 2.1152472
• Log P: 2.1238806
• 摩尔折射率: 119.5784 cm^3
• 极化性: 46.587185 Å^3
• 极化表面积: 79.9 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: 3.03
• LOG S: -2.04
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8