4-{4-[2-(dimethylamino)-2-(3-fluorophenyl)acetyl]piperazin-1-yl}benzonitrile

• ChemBase编号: 622029
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: C(=O)(N1CCN(c2ccc(C#N)cc2)CC1)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1)C(=O)C(c1cccc(c1)F)N(C)C
• InChI: InChI=1S/C21H23FN4O/c1-24(2)20(17-4-3-5-18(22)14-17)21(27)26-12-10-25(11-13-26)19-8-6-16(15-23)7-9-19/h3-9,14,20H,10-13H2,1-2H3
• InChIKey: WLRXLVYNEKKZFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[2-(dimethylamino)-2-(3-fluorophenyl)acetyl]piperazin-1-yl}benzonitrile
• IUPAC传统名: 4-{4-[2-(dimethylamino)-2-(3-fluorophenyl)acetyl]piperazin-1-yl}benzonitrile
• 别名: 4-{4-[(dimethylamino)(3-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): 1.5172691
• LogD (pH = 7.4): 2.8492513
• Log P: 2.9820297
• 摩尔折射率: 104.5328 cm^3
• 极化性: 39.278385 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