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

• ChemBase编号: 427760
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ncccc1C)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CCNC(=O)C1CC(=O)NCc1ncccc1C
• InChI: InChI=1S/C21H26N4O3/c1-15-6-5-9-22-17(15)13-24-20(26)12-18-21(27)23-10-11-25(18)14-16-7-3-4-8-19(16)28-2/h3-9,18H,10-14H2,1-2H3,(H,23,27)(H,24,26)
• InChIKey: CJRCZROSPDZGCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.860352
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.25079098
• LogD (pH = 7.4): 0.9073431
• Log P: 0.9255429
• 摩尔折射率: 106.1213 cm^3
• 极化性: 41.25249 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.69
• LOG S: -1.12
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6