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

• ChemBase编号: 844669
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: N1(C(=O)CN(Cc2n(ccn2)C)C(C1)C)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CC(C)N(CC1=O)Cc1nccn1C
• InChI: InChI=1S/C17H19N5O/c1-13-10-22(15-5-3-14(9-18)4-6-15)17(23)12-21(13)11-16-19-7-8-20(16)2/h3-8,13H,10-12H2,1-2H3
• InChIKey: VGAXSXDODSYHKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.518312
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.40101326
• LogD (pH = 7.4): 0.9517825
• Log P: 0.9705126
• 摩尔折射率: 87.4284 cm^3
• 极化性: 33.368927 Å^3
• 极化表面积: 65.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.16
• 极化表面积: 65.16 Å^2
• 可自由旋转的化学键: 3