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

• ChemBase编号: 497023
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: C(=O)(C(c1c(F)cccc1)N(C)C)N1CCN(c2ccc(C#N)cc2)CC1
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1)C(=O)C(c1ccccc1F)N(C)C
• InChI: InChI=1S/C21H23FN4O/c1-24(2)20(18-5-3-4-6-19(18)22)21(27)26-13-11-25(12-14-26)17-9-7-16(15-23)8-10-17/h3-10,20H,11-14H2,1-2H3
• InChIKey: XHWNCVRLYIYHQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]piperazin-1-yl}benzonitrile
• IUPAC传统名: 4-{4-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]piperazin-1-yl}benzonitrile
• 别名: 4-{4-[(dimethylamino)(2-fluorophenyl)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): 2.109696
• LogD (pH = 7.4): 2.9480426
• Log P: 2.9820297
• 摩尔折射率: 104.5328 cm^3
• 极化性: 39.27821 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: 2.9
• LOG S: -4.61
• 极化表面积: 50.58 Å^2
• 可自由旋转的化学键: 4