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

• ChemBase编号: 721967
• 分子式: C22H25FN4O
• 平均质量: 380.4585032
• 单一同位素质量: 380.20123966
• SMILES: C(=O)(N1CCN(Cc2c(C#N)cccc2)CC1)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: N#Cc1ccccc1CN1CCN(CC1)C(=O)C(c1ccc(cc1)F)N(C)C
• InChI: InChI=1S/C22H25FN4O/c1-25(2)21(17-7-9-20(23)10-8-17)22(28)27-13-11-26(12-14-27)16-19-6-4-3-5-18(19)15-24/h3-10,21H,11-14,16H2,1-2H3
• InChIKey: ZFPMTXMLHQBEES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9995702
• LogD (pH = 7.4): 2.6452134
• Log P: 2.8153825
• 摩尔折射率: 108.6469 cm^3
• 极化性: 41.50092 Å^3
• 极化表面积: 50.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.53
• 极化表面积: 50.58 Å^2
• 可自由旋转的化学键: 5