2-{4-[2-(dimethylamino)-2-(4-methylphenyl)acetyl]piperazin-1-yl}benzonitrile

• ChemBase编号: 747073
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: C(=O)(N1CCN(c2c(C#N)cccc2)CC1)C(c1ccc(cc1)C)N(C)C
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1)C(=O)C(c1ccc(cc1)C)N(C)C
• InChI: InChI=1S/C22H26N4O/c1-17-8-10-18(11-9-17)21(24(2)3)22(27)26-14-12-25(13-15-26)20-7-5-4-6-19(20)16-23/h4-11,21H,12-15H2,1-3H3
• InChIKey: NJJXLDNHTUFVDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(dimethylamino)-2-(4-methylphenyl)acetyl]piperazin-1-yl}benzonitrile
• IUPAC传统名: 2-{4-[2-(dimethylamino)-2-(4-methylphenyl)acetyl]piperazin-1-yl}benzonitrile
• 别名: 2-{4-[(dimethylamino)(4-methylphenyl)acetyl]-1-piperazinyl}benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4417114
• LogD (pH = 7.4): 3.043293
• Log P: 3.352749
• 摩尔折射率: 109.3576 cm^3
• 极化性: 41.402176 Å^3
• 极化表面积: 50.58 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: 3.06
• LOG S: -4.72
• 极化表面积: 50.58 Å^2
• 可自由旋转的化学键: 4