2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 344807
• 分子式: C22H31N5O3
• 平均质量: 413.51324
• 单一同位素质量: 413.24268988
• SMILES: C(C1N(Cc2c(c(c(cc2)OC)C)C)CCNC1=O)C(=O)N(Cc1cn(nc1)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCNC(=O)C1CC(=O)N(Cc1cnn(c1)C)C
• InChI: InChI=1S/C22H31N5O3/c1-15-16(2)20(30-5)7-6-18(15)14-27-9-8-23-22(29)19(27)10-21(28)25(3)12-17-11-24-26(4)13-17/h6-7,11,13,19H,8-10,12,14H2,1-5H3,(H,23,29)
• InChIKey: YMZLKXYVQRQIPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide
• 别名: 2-[1-(4-methoxy-2,3-dimethylbenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.822877
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.12552911
• LogD (pH = 7.4): 1.1671814
• Log P: 1.2267009
• 摩尔折射率: 127.6417 cm^3
• 极化性: 44.334003 Å^3
• 极化表面积: 79.7 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: 6
• 质子供体: 1
• Log P: 1.94
• LOG S: -0.89
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6