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

• ChemBase编号: 370633
• 分子式: C24H32N4O4
• 平均质量: 440.53528
• 单一同位素质量: 440.24235552
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCOc1cnccc1)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCNC(=O)C1CC(=O)NCCCOc1cccnc1
• InChI: InChI=1S/C24H32N4O4/c1-17-18(2)22(31-3)8-7-19(17)16-28-12-11-27-24(30)21(28)14-23(29)26-10-5-13-32-20-6-4-9-25-15-20/h4,6-9,15,21H,5,10-14,16H2,1-3H3,(H,26,29)(H,27,30)
• InChIKey: ATOSYBZIDPPARC-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-[3-(pyridin-3-yloxy)propyl]acetamide
• IUPAC传统名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(pyridin-3-yloxy)propyl]acetamide
• 别名: 2-[1-(4-methoxy-2,3-dimethylbenzyl)-3-oxo-2-piperazinyl]-N-[3-(3-pyridinyloxy)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.915053
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.18183951
• LogD (pH = 7.4): 1.2787075
• Log P: 1.3370286
• 摩尔折射率: 122.4897 cm^3
• 极化性: 47.386463 Å^3
• 极化表面积: 92.79 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: 6
• 质子供体: 2
• Log P: 3.28
• LOG S: -1.98
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 9