2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(pyridin-4-yl)ethyl]acetamide

• ChemBase编号: 594983
• 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)NCCc1ccncc1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CCNC(=O)C1CC(=O)NCCc1ccncc1
• InChI: InChI=1S/C21H26N4O3/c1-28-19-5-3-2-4-17(19)15-25-13-12-24-21(27)18(25)14-20(26)23-11-8-16-6-9-22-10-7-16/h2-7,9-10,18H,8,11-15H2,1H3,(H,23,26)(H,24,27)
• InChIKey: YGQPBZRNVBCJDP-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-4-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(pyridin-4-yl)ethyl]acetamide
• 别名: 2-[1-(2-methoxybenzyl)-3-oxo-2-piperazinyl]-N-[2-(4-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.870226
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.14914179
• LogD (pH = 7.4): 0.59887975
• Log P: 0.6193108
• 摩尔折射率: 106.3573 cm^3
• 极化性: 41.32914 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.42
• LOG S: -1.28
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7