2-(4-{[2-(2-hydroxyethoxy)phenyl]methyl}-5-methyl-2-oxopiperazin-1-yl)benzonitrile

• ChemBase编号: 349824
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: N1(C(=O)CN(Cc2c(OCCO)cccc2)C(C1)C)c1c(C#N)cccc1
• Canonical SMILES: OCCOc1ccccc1CN1CC(=O)N(CC1C)c1ccccc1C#N
• InChI: InChI=1S/C21H23N3O3/c1-16-13-24(19-8-4-2-6-17(19)12-22)21(26)15-23(16)14-18-7-3-5-9-20(18)27-11-10-25/h2-9,16,25H,10-11,13-15H2,1H3
• InChIKey: KDVZXKJGUSROEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.100382
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6448135
• LogD (pH = 7.4): 1.9389685
• Log P: 1.9443668
• 摩尔折射率: 103.0054 cm^3
• 极化性: 39.772255 Å^3
• 极化表面积: 76.8 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: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.58
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 6