4-{4-[(2,3-difluoro-4-methoxyphenyl)methyl]-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 615163
• 分子式: C19H17F2N3O2
• 平均质量: 357.3539864
• 单一同位素质量: 357.12888324
• SMILES: N1(C(=O)CN(Cc2c(c(c(cc2)OC)F)F)CC1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1=O)Cc1ccc(c(c1F)F)OC
• InChI: InChI=1S/C19H17F2N3O2/c1-26-16-7-4-14(18(20)19(16)21)11-23-8-9-24(17(25)12-23)15-5-2-13(10-22)3-6-15/h2-7H,8-9,11-12H2,1H3
• InChIKey: VKPIDSVDXZRHOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2,3-difluoro-4-methoxyphenyl)methyl]-2-oxopiperazin-1-yl}benzonitrile
• IUPAC传统名: 4-{4-[(2,3-difluoro-4-methoxyphenyl)methyl]-2-oxopiperazin-1-yl}benzonitrile
• 别名: 4-[4-(2,3-difluoro-4-methoxybenzyl)-2-oxo-1-piperazinyl]benzonitrile

理论计算性质

JChem

• Acid pKa: 17.530897
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.474306
• LogD (pH = 7.4): 2.5029204
• Log P: 2.5032978
• 摩尔折射率: 92.7271 cm^3
• 极化性: 34.850384 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: 2.44
• LOG S: -4.15
• 极化表面积: 56.57 Å^2
• 可自由旋转的化学键: 4