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

• ChemBase编号: 710364
• 分子式: C22H28N4O5
• 平均质量: 428.48152
• 单一同位素质量: 428.20597002
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCOc1cnccc1)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CN1CCNC(=O)C1CC(=O)NCCOc1cccnc1
• InChI: InChI=1S/C22H28N4O5/c1-29-19-7-3-5-16(21(19)30-2)15-26-11-9-25-22(28)18(26)13-20(27)24-10-12-31-17-6-4-8-23-14-17/h3-8,14,18H,9-13,15H2,1-2H3,(H,24,27)(H,25,28)
• InChIKey: CFCJAHOIBHAOKV-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-[2-(pyridin-3-yloxy)ethyl]acetamide
• IUPAC传统名: 2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(pyridin-3-yloxy)ethyl]acetamide
• 别名: 2-[1-(2,3-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-[2-(3-pyridinyloxy)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.592911
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.39062837
• LogD (pH = 7.4): 0.082955554
• Log P: 0.09255483
• 摩尔折射率: 114.0051 cm^3
• 极化性: 44.559803 Å^3
• 极化表面积: 102.02 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: 7
• 质子供体: 2
• Log P: 1.79
• LOG S: -0.75
• 极化表面积: 102.02 Å^2
• 可自由旋转的化学键: 8