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

• ChemBase编号: 491209
• 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)NCCc1cnccc1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCNC(=O)C1CC(=O)NCCc1cccnc1
• InChI: InChI=1S/C21H26N4O3/c1-28-18-6-2-4-17(12-18)15-25-11-10-24-21(27)19(25)13-20(26)23-9-7-16-5-3-8-22-14-16/h2-6,8,12,14,19H,7,9-11,13,15H2,1H3,(H,23,26)(H,24,27)
• InChIKey: QDHKMIKTEDVPIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.861755
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.23284423
• LogD (pH = 7.4): 0.59262836
• Log P: 0.6193108
• 摩尔折射率: 106.3573 cm^3
• 极化性: 41.329086 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: -1.41
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7