4-{4-[2-(2-methoxyphenyl)acetyl]-5-methyl-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 647638
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: N1(C(=O)Cc2c(OC)cccc2)CC(=O)N(CC1C)c1ccc(C#N)cc1
• Canonical SMILES: COc1ccccc1CC(=O)N1CC(=O)N(CC1C)c1ccc(cc1)C#N
• InChI: InChI=1S/C21H21N3O3/c1-15-13-24(18-9-7-16(12-22)8-10-18)21(26)14-23(15)20(25)11-17-5-3-4-6-19(17)27-2/h3-10,15H,11,13-14H2,1-2H3
• InChIKey: QTQVYBYLCNJMPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[2-(2-methoxyphenyl)acetyl]-5-methyl-2-oxopiperazin-1-yl}benzonitrile
• IUPAC传统名: 4-{4-[2-(2-methoxyphenyl)acetyl]-5-methyl-2-oxopiperazin-1-yl}benzonitrile
• 别名: 4-{4-[(2-methoxyphenyl)acetyl]-5-methyl-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 15.288986
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9712299
• LogD (pH = 7.4): 1.9712299
• Log P: 1.9712299
• 摩尔折射率: 101.0936 cm^3
• 极化性: 38.837315 Å^3
• 极化表面积: 73.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.51
• LOG S: -4.26
• 极化表面积: 73.64 Å^2
• 可自由旋转的化学键: 4