2-{5-methyl-4-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 460870
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: N1(C(=O)CN(Cc2cc3c(cc2C)OCO3)C(C1)C)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CC(C)N(CC1=O)Cc1cc2OCOc2cc1C
• InChI: InChI=1S/C21H21N3O3/c1-14-7-19-20(27-13-26-19)8-17(14)11-23-12-21(25)24(10-15(23)2)18-6-4-3-5-16(18)9-22/h3-8,15H,10-13H2,1-2H3
• InChIKey: HYOIOYJZBWVDBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-methyl-4-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]-2-oxopiperazin-1-yl}benzonitrile
• IUPAC传统名: 2-{5-methyl-4-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]-2-oxopiperazin-1-yl}benzonitrile
• 别名: 2-{5-methyl-4-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 17.490871
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5763872
• LogD (pH = 7.4): 2.922005
• Log P: 2.928795
• 摩尔折射率: 101.058 cm^3
• 极化性: 39.022907 Å^3
• 极化表面积: 65.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.75
• 极化表面积: 65.8 Å^2
• 可自由旋转的化学键: 3