2-(2-oxo-4-{2-[4-(propan-2-yl)morpholin-2-yl]acetyl}piperazin-1-yl)benzonitrile

• ChemBase编号: 323846
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(C(=O)CN(C(=O)CC2CN(C(C)C)CCO2)CC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1=O)C(=O)CC1OCCN(C1)C(C)C
• InChI: InChI=1S/C20H26N4O3/c1-15(2)22-9-10-27-17(13-22)11-19(25)23-7-8-24(20(26)14-23)18-6-4-3-5-16(18)12-21/h3-6,15,17H,7-11,13-14H2,1-2H3
• InChIKey: SBFPSTKXPGAQGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxo-4-{2-[4-(propan-2-yl)morpholin-2-yl]acetyl}piperazin-1-yl)benzonitrile
• IUPAC传统名: 2-{4-[2-(4-isopropylmorpholin-2-yl)acetyl]-2-oxopiperazin-1-yl}benzonitrile
• 别名: 2-{4-[(4-isopropyl-2-morpholinyl)acetyl]-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 15.270711
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3363305
• LogD (pH = 7.4): 0.28642428
• Log P: 0.62114716
• 摩尔折射率: 101.5302 cm^3
• 极化性: 39.281914 Å^3
• 极化表面积: 76.88 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: 5
• 质子供体: 0
• Log P: 0.62
• LOG S: -2.69
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 4