3-{4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl}-2,5-dimethylpyrazine

• ChemBase编号: 761956
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: c1(N2CCN(Cc3cc(c(cc3)C)C)CC2)nc(cnc1C)C
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)Cc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C19H26N4/c1-14-5-6-18(11-15(14)2)13-22-7-9-23(10-8-22)19-17(4)20-12-16(3)21-19/h5-6,11-12H,7-10,13H2,1-4H3
• InChIKey: XNTDQSFFPRIXRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.98142767
• LogD (pH = 7.4): 2.6674476
• Log P: 3.1015782
• 摩尔折射率: 96.4144 cm^3
• 极化性: 36.348297 Å^3
• 极化表面积: 32.26 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: 3
• 质子供体: 0
• Log P: 3.55
• LOG S: -3.49
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3