4-{4-[(5-ethylpyridin-2-yl)methyl]-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 860204
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: N1(C(=O)CN(CC1)Cc1ncc(cc1)CC)c1ccc(C#N)cc1
• Canonical SMILES: CCc1ccc(nc1)CN1CCN(C(=O)C1)c1ccc(cc1)C#N
• InChI: InChI=1S/C19H20N4O/c1-2-15-3-6-17(21-12-15)13-22-9-10-23(19(24)14-22)18-7-4-16(11-20)5-8-18/h3-8,12H,2,9-10,13-14H2,1H3
• InChIKey: VLWSHPWBCZKMAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(5-ethylpyridin-2-yl)methyl]-2-oxopiperazin-1-yl}benzonitrile
• IUPAC传统名: 4-{4-[(5-ethylpyridin-2-yl)methyl]-2-oxopiperazin-1-yl}benzonitrile
• 别名: 4-{4-[(5-ethyl-2-pyridinyl)methyl]-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 17.529274
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.091491
• LogD (pH = 7.4): 2.1958466
• Log P: 2.1973546
• 摩尔折射率: 92.7942 cm^3
• 极化性: 35.658413 Å^3
• 极化表面积: 60.23 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: 2.01
• LOG S: -2.22
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 4