2-[2-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]benzonitrile

• ChemBase编号: 601899
• 分子式: C20H21N3O
• 平均质量: 319.40024
• 单一同位素质量: 319.16846231
• SMILES: N1(C(=O)c2c(C#N)cccc2)C(CN(c2ccc(cc2)C)CC1)C
• Canonical SMILES: N#Cc1ccccc1C(=O)N1CCN(CC1C)c1ccc(cc1)C
• InChI: InChI=1S/C20H21N3O/c1-15-7-9-18(10-8-15)22-11-12-23(16(2)14-22)20(24)19-6-4-3-5-17(19)13-21/h3-10,16H,11-12,14H2,1-2H3
• InChIKey: LKSYJPOPMDHYTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]benzonitrile
• IUPAC传统名: 2-[2-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]benzonitrile
• 别名: 2-{[2-methyl-4-(4-methylphenyl)-1-piperazinyl]carbonyl}benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7816405
• LogD (pH = 7.4): 3.7953925
• Log P: 3.7955706
• 摩尔折射率: 96.66 cm^3
• 极化性: 35.973057 Å^3
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.33
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 2