2-({4-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]piperazin-1-yl}methyl)benzonitrile

• ChemBase编号: 444396
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: C1(C(=O)N2CCN(Cc3c(C#N)cccc3)CC2)CN(C(=O)C1)CC=C
• Canonical SMILES: C=CCN1CC(CC1=O)C(=O)N1CCN(CC1)Cc1ccccc1C#N
• InChI: InChI=1S/C20H24N4O2/c1-2-7-24-15-18(12-19(24)25)20(26)23-10-8-22(9-11-23)14-17-6-4-3-5-16(17)13-21/h2-6,18H,1,7-12,14-15H2
• InChIKey: OOSZJIRRHWEEMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]piperazin-1-yl}methyl)benzonitrile
• IUPAC传统名: 2-({4-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]piperazin-1-yl}methyl)benzonitrile
• 别名: 2-({4-[(1-allyl-5-oxopyrrolidin-3-yl)carbonyl]piperazin-1-yl}methyl)benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.43028882
• LogD (pH = 7.4): 0.81412774
• Log P: 0.82206696
• 摩尔折射率: 100.4031 cm^3
• 极化性: 38.341137 Å^3
• 极化表面积: 67.65 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: 4
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.66
• 极化表面积: 67.65 Å^2
• 可自由旋转的化学键: 5