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

• ChemBase编号: 587346
• 分子式: C19H18FN3O2
• 平均质量: 339.3635232
• 单一同位素质量: 339.13830505
• SMILES: N1(C(=O)CN(Cc2cc(c(cc2)F)OC)CC1)c1c(C#N)cccc1
• Canonical SMILES: COc1cc(ccc1F)CN1CCN(C(=O)C1)c1ccccc1C#N
• InChI: InChI=1S/C19H18FN3O2/c1-25-18-10-14(6-7-16(18)20)12-22-8-9-23(19(24)13-22)17-5-3-2-4-15(17)11-21/h2-7,10H,8-9,12-13H2,1H3
• InChIKey: YFWAHWSTRGPDJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.500364
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2674773
• LogD (pH = 7.4): 2.3592901
• Log P: 2.3605957
• 摩尔折射率: 92.5107 cm^3
• 极化性: 35.137077 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: 2.18
• LOG S: -3.8
• 极化表面积: 56.57 Å^2
• 可自由旋转的化学键: 4