2-{5-methyl-2-oxo-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl}benzonitrile

• ChemBase编号: 749165
• 分子式: C22H25N3O4
• 平均质量: 395.4516
• 单一同位素质量: 395.1845063
• SMILES: N1(C(=O)CN(C(C1)C)Cc1cc(c(c(c1)OC)OC)OC)c1c(C#N)cccc1
• Canonical SMILES: COc1cc(CN2CC(=O)N(CC2C)c2ccccc2C#N)cc(c1OC)OC
• InChI: InChI=1S/C22H25N3O4/c1-15-12-25(18-8-6-5-7-17(18)11-23)21(26)14-24(15)13-16-9-19(27-2)22(29-4)20(10-16)28-3/h5-10,15H,12-14H2,1-4H3
• InChIKey: ZRYWMAIUDJEAKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-methyl-2-oxo-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl}benzonitrile
• IUPAC传统名: 2-{5-methyl-2-oxo-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl}benzonitrile
• 别名: 2-[5-methyl-2-oxo-4-(3,4,5-trimethoxybenzyl)-1-piperazinyl]benzonitrile

理论计算性质

JChem

• Acid pKa: 17.490875
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1642175
• LogD (pH = 7.4): 2.316789
• Log P: 2.3191264
• 摩尔折射率: 109.6395 cm^3
• 极化性: 42.355137 Å^3
• 极化表面积: 75.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.19
• LOG S: -4.22
• 极化表面积: 75.03 Å^2
• 可自由旋转的化学键: 6