2-({4-[3-(2,5-dioxoimidazolidin-4-yl)propanoyl]piperazin-1-yl}methyl)benzonitrile

• ChemBase编号: 547220
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N1CCN(Cc2c(C#N)cccc2)CC1
• Canonical SMILES: N#Cc1ccccc1CN1CCN(CC1)C(=O)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C18H21N5O3/c19-11-13-3-1-2-4-14(13)12-22-7-9-23(10-8-22)16(24)6-5-15-17(25)21-18(26)20-15/h1-4,15H,5-10,12H2,(H2,20,21,25,26)
• InChIKey: YXXUIVGTMYEZGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[3-(2,5-dioxoimidazolidin-4-yl)propanoyl]piperazin-1-yl}methyl)benzonitrile
• IUPAC传统名: 2-({4-[3-(2,5-dioxoimidazolidin-4-yl)propanoyl]piperazin-1-yl}methyl)benzonitrile
• 别名: 2-({4-[3-(2,5-dioxo-4-imidazolidinyl)propanoyl]-1-piperazinyl}methyl)benzonitrile

理论计算性质

JChem

• Acid pKa: 9.6379795
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5956514
• LogD (pH = 7.4): -0.17811036
• Log P: -0.16650853
• 摩尔折射率: 94.3303 cm^3
• 极化性: 36.154964 Å^3
• 极化表面积: 105.54 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: 2
• Log P: -0.76
• LOG S: -2.72
• 极化表面积: 105.54 Å^2
• 可自由旋转的化学键: 5