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

• ChemBase编号: 584997
• 分子式: C21H26N4O4
• 平均质量: 398.45554
• 单一同位素质量: 398.19540533
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCOc1cnccc1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CCNC(=O)C1CC(=O)NCCOc1cccnc1
• InChI: InChI=1S/C21H26N4O4/c1-28-19-7-3-2-5-16(19)15-25-11-9-24-21(27)18(25)13-20(26)23-10-12-29-17-6-4-8-22-14-17/h2-8,14,18H,9-13,15H2,1H3,(H,23,26)(H,24,27)
• InChIKey: IDBWVGHUFWDQIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.706394
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.47121385
• LogD (pH = 7.4): 0.23056509
• Log P: 0.2502261
• 摩尔折射率: 107.5419 cm^3
• 极化性: 42.023663 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: 2.05
• LOG S: -0.96
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 8