4-(4-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-2-oxopiperazin-1-yl)benzonitrile

• ChemBase编号: 481030
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: N1(C(=O)CN(C(=O)CN(Cc2ccncc2)C)CC1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1=O)C(=O)CN(Cc1ccncc1)C
• InChI: InChI=1S/C20H21N5O2/c1-23(13-17-6-8-22-9-7-17)14-19(26)24-10-11-25(20(27)15-24)18-4-2-16(12-21)3-5-18/h2-9H,10-11,13-15H2,1H3
• InChIKey: RQJUEPZXVJRACN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-2-oxopiperazin-1-yl)benzonitrile
• IUPAC传统名: 4-(4-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-2-oxopiperazin-1-yl)benzonitrile
• 别名: 4-{4-[N-methyl-N-(4-pyridinylmethyl)glycyl]-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 15.299448
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8149679
• LogD (pH = 7.4): 0.21821588
• Log P: 0.2762855
• 摩尔折射率: 101.3744 cm^3
• 极化性: 38.788723 Å^3
• 极化表面积: 80.54 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: 0
• Log P: 1.09
• LOG S: -1.75
• 极化表面积: 80.54 Å^2
• 可自由旋转的化学键: 5