2-{4-[(2,2-dimethyloxan-4-yl)methyl]-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 670480
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(C(=O)CN(CC1)CC1CC(OCC1)(C)C)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1=O)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C19H25N3O2/c1-19(2)11-15(7-10-24-19)13-21-8-9-22(18(23)14-21)17-6-4-3-5-16(17)12-20/h3-6,15H,7-11,13-14H2,1-2H3
• InChIKey: CPTMEQULMYTALZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.509514
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.51110107
• LogD (pH = 7.4): 1.6847068
• Log P: 1.7700305
• 摩尔折射率: 93.569 cm^3
• 极化性: 36.21465 Å^3
• 极化表面积: 56.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.69
• 极化表面积: 56.57 Å^2
• 可自由旋转的化学键: 3