2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(3-methylpyridin-2-yl)ethyl]acetamide

• ChemBase编号: 496197
• 分子式: C23H30N4O4
• 平均质量: 426.5087
• 单一同位素质量: 426.22670546
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1ncccc1C)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(CN2CCNC(=O)C2CC(=O)NCCc2ncccc2C)cc(c1)OC
• InChI: InChI=1S/C23H30N4O4/c1-16-5-4-7-24-20(16)6-8-25-22(28)14-21-23(29)26-9-10-27(21)15-17-11-18(30-2)13-19(12-17)31-3/h4-5,7,11-13,21H,6,8-10,14-15H2,1-3H3,(H,25,28)(H,26,29)
• InChIKey: IKAPNLGFCZTPFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(3-methylpyridin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(3-methylpyridin-2-yl)ethyl]acetamide
• 别名: 2-[1-(3,5-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-[2-(3-methyl-2-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.637442
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.38660526
• LogD (pH = 7.4): 0.9917519
• Log P: 1.0048844
• 摩尔折射率: 117.2839 cm^3
• 极化性: 45.620132 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: 1.96
• LOG S: -2.0
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 7