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

• ChemBase编号: 530014
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: C(=O)(N1CCN(c2ccc(C#N)cc2)CC1)C(c1ccc(cc1)C)N(C)C
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1)C(=O)C(c1ccc(cc1)C)N(C)C
• InChI: InChI=1S/C22H26N4O/c1-17-4-8-19(9-5-17)21(24(2)3)22(27)26-14-12-25(13-15-26)20-10-6-18(16-23)7-11-20/h4-11,21H,12-15H2,1-3H3
• InChIKey: NSZSMBGAYLRDMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[2-(dimethylamino)-2-(4-methylphenyl)acetyl]piperazin-1-yl}benzonitrile
• IUPAC传统名: 4-{4-[2-(dimethylamino)-2-(4-methylphenyl)acetyl]piperazin-1-yl}benzonitrile
• 别名: 4-{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): 1.4417076
• LogD (pH = 7.4): 3.043293
• Log P: 3.352749
• 摩尔折射率: 109.3576 cm^3
• 极化性: 41.399952 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: 3.3
• LOG S: -4.93
• 极化表面积: 50.58 Å^2
• 可自由旋转的化学键: 4