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

• ChemBase编号: 841715
• 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)NCCOc1cnccc1)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCNC(=O)C1CC(=O)NCCOc1cccnc1
• InChI: InChI=1S/C23H30N4O4/c1-16-17(2)21(30-3)7-6-18(16)15-27-11-9-26-23(29)20(27)13-22(28)25-10-12-31-19-5-4-8-24-14-19/h4-8,14,20H,9-13,15H2,1-3H3,(H,25,28)(H,26,29)
• InChIKey: OHFPMSJBLDYKGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(pyridin-3-yloxy)ethyl]acetamide
• IUPAC传统名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(pyridin-3-yloxy)ethyl]acetamide
• 别名: 2-[1-(4-methoxy-2,3-dimethylbenzyl)-3-oxo-2-piperazinyl]-N-[2-(3-pyridinyloxy)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.736659
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.12245521
• LogD (pH = 7.4): 1.2187498
• Log P: 1.2770689
• 摩尔折射率: 117.6243 cm^3
• 极化性: 45.548065 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: 2.95
• LOG S: -1.66
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 8