2-{4-[(4-chloro-3-fluorophenyl)methyl]-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 533105
• 分子式: C18H15ClFN3O
• 平均质量: 343.7826032
• 单一同位素质量: 343.08876802
• SMILES: N1(C(=O)CN(Cc2cc(c(cc2)Cl)F)CC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1=O)Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C18H15ClFN3O/c19-15-6-5-13(9-16(15)20)11-22-7-8-23(18(24)12-22)17-4-2-1-3-14(17)10-21/h1-6,9H,7-8,11-12H2
• InChIKey: QFMXPKYDLGPPQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-chloro-3-fluorophenyl)methyl]-2-oxopiperazin-1-yl}benzonitrile
• IUPAC传统名: 2-{4-[(4-chloro-3-fluorophenyl)methyl]-2-oxopiperazin-1-yl}benzonitrile
• 别名: 2-[4-(4-chloro-3-fluorobenzyl)-2-oxo-1-piperazinyl]benzonitrile

理论计算性质

JChem

• Acid pKa: 17.500364
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.088101
• LogD (pH = 7.4): 3.1218638
• Log P: 3.1223118
• 摩尔折射率: 90.8523 cm^3
• 极化性: 34.525925 Å^3
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.55
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 3