2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(3-methylpyridin-2-yl)ethyl]acetamide

• ChemBase编号: 748100
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1ncccc1C)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)NCCc1ncccc1C
• InChI: InChI=1S/C23H30N4O3/c1-16-5-4-9-24-19(16)8-10-25-22(28)14-20-23(29)26-11-12-27(20)15-18-6-7-21(30-3)17(2)13-18/h4-7,9,13,20H,8,10-12,14-15H2,1-3H3,(H,25,28)(H,26,29)
• InChIKey: OVHPESKIIRAOFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(3-methylpyridin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(3-methylpyridin-2-yl)ethyl]acetamide
• 别名: 2-[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]-N-[2-(3-methyl-2-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.717167
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.67687
• LogD (pH = 7.4): 1.6404092
• Log P: 1.675977
• 摩尔折射率: 115.8619 cm^3
• 极化性: 44.85785 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: 2.37
• LOG S: -2.59
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7