4-{4-[(5-fluoro-2-methoxyphenyl)methyl]-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 514695
• 分子式: C19H18FN3O2
• 平均质量: 339.3635232
• 单一同位素质量: 339.13830505
• SMILES: N1(C(=O)CN(Cc2c(ccc(c2)F)OC)CC1)c1ccc(C#N)cc1
• Canonical SMILES: COc1ccc(cc1CN1CCN(C(=O)C1)c1ccc(cc1)C#N)F
• InChI: InChI=1S/C19H18FN3O2/c1-25-18-7-4-16(20)10-15(18)12-22-8-9-23(19(24)13-22)17-5-2-14(11-21)3-6-17/h2-7,10H,8-9,12-13H2,1H3
• InChIKey: LJRDAKSTEILEEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(5-fluoro-2-methoxyphenyl)methyl]-2-oxopiperazin-1-yl}benzonitrile
• IUPAC传统名: 4-{4-[(5-fluoro-2-methoxyphenyl)methyl]-2-oxopiperazin-1-yl}benzonitrile
• 别名: 4-[4-(5-fluoro-2-methoxybenzyl)-2-oxo-1-piperazinyl]benzonitrile

理论计算性质

JChem

• Acid pKa: 17.530901
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2597787
• LogD (pH = 7.4): 2.3591695
• Log P: 2.3605957
• 摩尔折射率: 92.5107 cm^3
• 极化性: 35.134598 Å^3
• 极化表面积: 56.57 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: 2.55
• LOG S: -4.12
• 极化表面积: 56.57 Å^2
• 可自由旋转的化学键: 4