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

• ChemBase编号: 548643
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: C1(C(=O)N2CCN(c3c(C#N)cccn3)CC2)CN(C(=O)C1)CC=C
• Canonical SMILES: C=CCN1CC(CC1=O)C(=O)N1CCN(CC1)c1ncccc1C#N
• InChI: InChI=1S/C18H21N5O2/c1-2-6-23-13-15(11-16(23)24)18(25)22-9-7-21(8-10-22)17-14(12-19)4-3-5-20-17/h2-5,15H,1,6-11,13H2
• InChIKey: PYYVUABJXNGWRY-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}pyridine-3-carbonitrile
• IUPAC传统名: 2-{4-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 2-{4-[(1-allyl-5-oxo-3-pyrrolidinyl)carbonyl]-1-piperazinyl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3646211
• LogD (pH = 7.4): 0.36548808
• Log P: 0.36549917
• 摩尔折射率: 94.4456 cm^3
• 极化性: 35.24512 Å^3
• 极化表面积: 80.54 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: 4
• 质子供体: 0
• Log P: 0.83
• LOG S: -1.73
• 极化表面积: 80.54 Å^2
• 可自由旋转的化学键: 4