2-{5-methyl-4-[2-methyl-2-(morpholin-4-ylmethyl)propyl]-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 730268
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C(=O)CN(C(C1)C)CC(CN1CCOCC1)(C)C)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CC(C)N(CC1=O)CC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C21H30N4O2/c1-17-13-25(19-7-5-4-6-18(19)12-22)20(26)14-24(17)16-21(2,3)15-23-8-10-27-11-9-23/h4-7,17H,8-11,13-16H2,1-3H3
• InChIKey: ACJWFJDAIORYSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-methyl-4-[2-methyl-2-(morpholin-4-ylmethyl)propyl]-2-oxopiperazin-1-yl}benzonitrile
• IUPAC传统名: 2-{5-methyl-4-[2-methyl-2-(morpholin-4-ylmethyl)propyl]-2-oxopiperazin-1-yl}benzonitrile
• 别名: 2-{4-[2,2-dimethyl-3-(4-morpholinyl)propyl]-5-methyl-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 17.49971
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.32917956
• LogD (pH = 7.4): 1.4500326
• Log P: 1.899446
• 摩尔折射率: 106.3556 cm^3
• 极化性: 41.42496 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.75
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5