3-[4-(2-methoxyethyl)piperazin-1-yl]-5-(2-methylphenyl)-1,2,4-triazine

• ChemBase编号: 499910
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(nc(c2c(C)cccc2)cnn1)N1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)c1nncc(n1)c1ccccc1C
• InChI: InChI=1S/C17H23N5O/c1-14-5-3-4-6-15(14)16-13-18-20-17(19-16)22-9-7-21(8-10-22)11-12-23-2/h3-6,13H,7-12H2,1-2H3
• InChIKey: NTOPSEJYUAIAAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2-methoxyethyl)piperazin-1-yl]-5-(2-methylphenyl)-1,2,4-triazine
• IUPAC传统名: 3-[4-(2-methoxyethyl)piperazin-1-yl]-5-(2-methylphenyl)-1,2,4-triazine
• 别名: 3-[4-(2-methoxyethyl)-1-piperazinyl]-5-(2-methylphenyl)-1,2,4-triazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.45418173
• LogD (pH = 7.4): 1.9713991
• Log P: 2.2034366
• 摩尔折射率: 93.8592 cm^3
• 极化性: 35.90124 Å^3
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.38
• LOG S: -1.65
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 4