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

• ChemBase编号: 380499
• 分子式: C21H21FN4O2
• 平均质量: 380.4154432
• 单一同位素质量: 380.16485415
• SMILES: N1(C(=O)CN(C(=O)C(c2ccc(cc2)F)N(C)C)CC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1=O)C(=O)C(c1ccc(cc1)F)N(C)C
• InChI: InChI=1S/C21H21FN4O2/c1-24(2)20(15-7-9-17(22)10-8-15)21(28)25-11-12-26(19(27)14-25)18-6-4-3-5-16(18)13-23/h3-10,20H,11-12,14H2,1-2H3
• InChIKey: SLKBGYDDEKASRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.26846
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.56804305
• LogD (pH = 7.4): 1.7590998
• Log P: 1.8486161
• 摩尔折射率: 103.493 cm^3
• 极化性: 39.357033 Å^3
• 极化表面积: 67.65 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: 4
• 质子供体: 0
• Log P: 2.4
• LOG S: -4.29
• 极化表面积: 67.65 Å^2
• 可自由旋转的化学键: 4