2-(4-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-2-oxopiperazin-1-yl)benzonitrile

• ChemBase编号: 582090
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: N1(C(=O)CN(Cc2n(c3ccc(cc3)OC)ccn2)CC1)c1c(C#N)cccc1
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN1CCN(C(=O)C1)c1ccccc1C#N
• InChI: InChI=1S/C22H21N5O2/c1-29-19-8-6-18(7-9-19)26-11-10-24-21(26)15-25-12-13-27(22(28)16-25)20-5-3-2-4-17(20)14-23/h2-11H,12-13,15-16H2,1H3
• InChIKey: LACMSWALKNFVOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.497213
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6958821
• LogD (pH = 7.4): 2.0464382
• Log P: 2.0542247
• 摩尔折射率: 119.5697 cm^3
• 极化性: 42.55361 Å^3
• 极化表面积: 74.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.22
• LOG S: -5.04
• 极化表面积: 74.39 Å^2
• 可自由旋转的化学键: 5