3-{4-[1-(3,5-dimethylphenyl)piperidin-4-yl]piperazin-1-yl}pyrazine-2-carbonitrile

• ChemBase编号: 513964
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: c1(N2CCN(C3CCN(c4cc(cc(c4)C)C)CC3)CC2)c(C#N)nccn1
• Canonical SMILES: N#Cc1nccnc1N1CCN(CC1)C1CCN(CC1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C22H28N6/c1-17-13-18(2)15-20(14-17)26-7-3-19(4-8-26)27-9-11-28(12-10-27)22-21(16-23)24-5-6-25-22/h5-6,13-15,19H,3-4,7-12H2,1-2H3
• InChIKey: SMNBZQSOIDNKDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[1-(3,5-dimethylphenyl)piperidin-4-yl]piperazin-1-yl}pyrazine-2-carbonitrile
• IUPAC传统名: 3-{4-[1-(3,5-dimethylphenyl)piperidin-4-yl]piperazin-1-yl}pyrazine-2-carbonitrile
• 别名: 3-{4-[1-(3,5-dimethylphenyl)piperidin-4-yl]piperazin-1-yl}pyrazine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1249746
• LogD (pH = 7.4): 2.8330529
• Log P: 3.2742376
• 摩尔折射率: 113.918 cm^3
• 极化性: 42.424885 Å^3
• 极化表面积: 59.29 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: 2.61
• LOG S: -3.43
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 3