2-{4-[(4-methoxy-2,5-dimethylphenyl)methyl]-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 346250
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: N1(C(=O)CN(Cc2cc(c(cc2C)OC)C)CC1)c1c(C#N)cccc1
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CCN(C(=O)C1)c1ccccc1C#N
• InChI: InChI=1S/C21H23N3O2/c1-15-11-20(26-3)16(2)10-18(15)13-23-8-9-24(21(25)14-23)19-7-5-4-6-17(19)12-22/h4-7,10-11H,8-9,13-14H2,1-3H3
• InChIKey: YQIIHAABGRORHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-methoxy-2,5-dimethylphenyl)methyl]-2-oxopiperazin-1-yl}benzonitrile
• IUPAC传统名: 2-{4-[(4-methoxy-2,5-dimethylphenyl)methyl]-2-oxopiperazin-1-yl}benzonitrile
• 别名: 2-[4-(4-methoxy-2,5-dimethylbenzyl)-2-oxo-1-piperazinyl]benzonitrile

理论计算性质

JChem

• Acid pKa: 17.50036
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7472584
• LogD (pH = 7.4): 3.2331624
• Log P: 3.2447367
• 摩尔折射率: 102.3767 cm^3
• 极化性: 39.000366 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: 3.1
• LOG S: -4.66
• 极化表面积: 56.57 Å^2
• 可自由旋转的化学键: 4