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

• ChemBase编号: 436038
• 分子式: C23H33N5O3
• 平均质量: 427.53982
• 单一同位素质量: 427.25833994
• SMILES: C(C1N(Cc2c(c(c(cc2)OC)C)C)CCNC1=O)C(=O)N(CCc1cn(nc1)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCNC(=O)C1CC(=O)N(CCc1cnn(c1)C)C
• InChI: InChI=1S/C23H33N5O3/c1-16-17(2)21(31-5)7-6-19(16)15-28-11-9-24-23(30)20(28)12-22(29)26(3)10-8-18-13-25-27(4)14-18/h6-7,13-14,20H,8-12,15H2,1-5H3,(H,24,30)
• InChIKey: HZFNQGGOUKTXGH-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-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide
• 别名: 2-[1-(4-methoxy-2,3-dimethylbenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.909518
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.38324943
• LogD (pH = 7.4): 1.4513952
• Log P: 1.5153621
• 摩尔折射率: 132.3967 cm^3
• 极化性: 46.174088 Å^3
• 极化表面积: 79.7 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: 6
• 质子供体: 1
• Log P: 2.08
• LOG S: -1.88
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7