2-{1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(pyridin-3-yl)ethyl]acetamide

• ChemBase编号: 558127
• 分子式: C22H28N4O4
• 平均质量: 412.48212
• 单一同位素质量: 412.2110554
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1cnccc1)Cc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CN1CCNC(=O)C1CC(=O)NCCc1cccnc1
• InChI: InChI=1S/C22H28N4O4/c1-29-18-6-5-17(20(12-18)30-2)15-26-11-10-25-22(28)19(26)13-21(27)24-9-7-16-4-3-8-23-14-16/h3-6,8,12,14,19H,7,9-11,13,15H2,1-2H3,(H,24,27)(H,25,28)
• InChIKey: XSPMIHPWKPJPIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(pyridin-3-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(pyridin-3-yl)ethyl]acetamide
• 别名: 2-[1-(2,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-[2-(3-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.622011
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.035211757
• LogD (pH = 7.4): 0.45195094
• Log P: 0.46163955
• 摩尔折射率: 112.8205 cm^3
• 极化性: 43.857166 Å^3
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.51
• LOG S: -1.16
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 7