4-{4-[(2-cyclohexylpyrimidin-5-yl)methyl]-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 455044
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: N1(C(=O)CN(Cc2cnc(nc2)C2CCCCC2)CC1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1=O)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C22H25N5O/c23-12-17-6-8-20(9-7-17)27-11-10-26(16-21(27)28)15-18-13-24-22(25-14-18)19-4-2-1-3-5-19/h6-9,13-14,19H,1-5,10-11,15-16H2
• InChIKey: FOHRAKXSVRVJEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2-cyclohexylpyrimidin-5-yl)methyl]-2-oxopiperazin-1-yl}benzonitrile
• IUPAC传统名: 4-{4-[(2-cyclohexylpyrimidin-5-yl)methyl]-2-oxopiperazin-1-yl}benzonitrile
• 别名: 4-{4-[(2-cyclohexyl-5-pyrimidinyl)methyl]-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 17.530893
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.889358
• LogD (pH = 7.4): 2.9961753
• Log P: 2.9977221
• 摩尔折射率: 108.322 cm^3
• 极化性: 41.403236 Å^3
• 极化表面积: 73.12 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: 5
• 质子供体: 0
• Log P: 2.3
• LOG S: -4.17
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 4