3-[4-(2-methoxyphenoxy)piperidin-1-yl]-5-(2-methylphenyl)-1,2,4-triazine

• ChemBase编号: 554532
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(nc(c2c(C)cccc2)cnn1)N1CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)c1nncc(n1)c1ccccc1C
• InChI: InChI=1S/C22H24N4O2/c1-16-7-3-4-8-18(16)19-15-23-25-22(24-19)26-13-11-17(12-14-26)28-21-10-6-5-9-20(21)27-2/h3-10,15,17H,11-14H2,1-2H3
• InChIKey: IIGBMQPPOXBPNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2-methoxyphenoxy)piperidin-1-yl]-5-(2-methylphenyl)-1,2,4-triazine
• IUPAC传统名: 3-[4-(2-methoxyphenoxy)piperidin-1-yl]-5-(2-methylphenyl)-1,2,4-triazine
• 别名: 3-[4-(2-methoxyphenoxy)-1-piperidinyl]-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): 3.8977306
• LogD (pH = 7.4): 3.8978312
• Log P: 3.8978324
• 摩尔折射率: 111.213 cm^3
• 极化性: 42.792767 Å^3
• 极化表面积: 60.37 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: 3.78
• LOG S: -5.22
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 4