2-{4-[3-(2-oxopiperidin-1-yl)propanoyl]piperazin-1-yl}benzonitrile

• ChemBase编号: 610951
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(=O)CCN2C(=O)CCCC2)CCN(c2c(C#N)cccc2)CC1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1)C(=O)CCN1CCCCC1=O
• InChI: InChI=1S/C19H24N4O2/c20-15-16-5-1-2-6-17(16)21-11-13-23(14-12-21)19(25)8-10-22-9-4-3-7-18(22)24/h1-2,5-6H,3-4,7-14H2
• InChIKey: PNOAAQBYBBTERS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(2-oxopiperidin-1-yl)propanoyl]piperazin-1-yl}benzonitrile
• IUPAC传统名: 2-{4-[3-(2-oxopiperidin-1-yl)propanoyl]piperazin-1-yl}benzonitrile
• 别名: 2-{4-[3-(2-oxopiperidin-1-yl)propanoyl]piperazin-1-yl}benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0383737
• LogD (pH = 7.4): 1.0383769
• Log P: 1.0383769
• 摩尔折射率: 96.4254 cm^3
• 极化性: 36.367092 Å^3
• 极化表面积: 67.65 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: 3
• 质子供体: 0
• Log P: 0.82
• LOG S: -2.65
• 极化表面积: 67.65 Å^2
• 可自由旋转的化学键: 4